Molecule SMILES: CC1NC(C#N)C1C=O
Rotational constants A, B, C (GHz): 2.17381, 1.41702, 0.97104
Dipole moment mu (Debye): 5.3418
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1210.8696
Zero-point vibrational energy (Hartree): 0.135022
Internal energy at 0 K (Hartree): -418.002194
Internal energy at 298.15 K (Hartree): -417.993171
Enthalpy at 298.15 K (Hartree): -417.992227
Free energy at 298.15 K (Hartree): -418.036723
Heat capacity at 298.15 K (cal/mol K): 32.077
Atomization energy at 0 K (kcal/mol): -1686.165001193
Atomization energy at 298.15 K (kcal/mol): -1695.6121491881
Atomization enthalpy at 298.15 K (kcal/mol): -1705.095065196
Atomization free energy at 298.15 K (kcal/mol): -1571.332109211