Molecule SMILES: C[NH2+]CC(=O)[N-]CC#N
Rotational constants A, B, C (GHz): 5.9903, 0.59943, 0.5663
Dipole moment mu (Debye): 7.3567
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1920.1096
Zero-point vibrational energy (Hartree): 0.147199
Internal energy at 0 K (Hartree): -435.276373
Internal energy at 298.15 K (Hartree): -435.266485
Enthalpy at 298.15 K (Hartree): -435.265541
Free energy at 298.15 K (Hartree): -435.313182
Heat capacity at 298.15 K (cal/mol K): 34.048
Atomization energy at 0 K (kcal/mol): -1709.268000046
Atomization energy at 298.15 K (kcal/mol): -1719.060277991
Atomization enthalpy at 298.15 K (kcal/mol): -1729.136190004
Atomization free energy at 298.15 K (kcal/mol): -1588.872240779