Molecule SMILES: CC([NH3+])C(=O)[N-]CC#N
Rotational constants A, B, C (GHz): 3.54715, 0.80267, 0.67908
Dipole moment mu (Debye): 7.3192
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1611.6668
Zero-point vibrational energy (Hartree): 0.147033
Internal energy at 0 K (Hartree): -435.288094
Internal energy at 298.15 K (Hartree): -435.278232
Enthalpy at 298.15 K (Hartree): -435.277288
Free energy at 298.15 K (Hartree): -435.324554
Heat capacity at 298.15 K (cal/mol K): 34.901
Atomization energy at 0 K (kcal/mol): -1716.623033035
Atomization energy at 298.15 K (kcal/mol): -1726.4316262141
Atomization enthalpy at 298.15 K (kcal/mol): -1736.5075382271
Atomization free energy at 298.15 K (kcal/mol): -1596.008273127