Molecule SMILES: CC1NC1CN(C)C=O
Rotational constants A, B, C (GHz): 4.13619, 0.75602, 0.71432
Dipole moment mu (Debye): 4.2851
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1642.63
Zero-point vibrational energy (Hartree): 0.181814
Internal energy at 0 K (Hartree): -420.406849
Internal energy at 298.15 K (Hartree): -420.396579
Enthalpy at 298.15 K (Hartree): -420.395634
Free energy at 298.15 K (Hartree): -420.443418
Heat capacity at 298.15 K (cal/mol K): 36.108
Atomization energy at 0 K (kcal/mol): -1939.40441576
Atomization energy at 298.15 K (kcal/mol): -1951.623271008
Atomization enthalpy at 298.15 K (kcal/mol): -1963.477543527
Atomization free energy at 298.15 K (kcal/mol): -1799.109718594