Molecule SMILES: C1CN(C1)C=O
Rotational constants A, B, C (GHz): 9.72204, 2.56437, 2.11019
Dipole moment mu (Debye): 4.2072
Isotropic polarizability alpha (Bohr^3): 52.08
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 586.133
Zero-point vibrational energy (Hartree): 0.108991
Internal energy at 0 K (Hartree): -286.498779
Internal energy at 298.15 K (Hartree): -286.492684
Enthalpy at 298.15 K (Hartree): -286.49174
Free energy at 298.15 K (Hartree): -286.529456
Heat capacity at 298.15 K (cal/mol K): 20.138
Atomization energy at 0 K (kcal/mol): -1230.75850206
Atomization energy at 298.15 K (kcal/mol): -1238.487530413
Atomization enthalpy at 298.15 K (kcal/mol): -1245.600344928
Atomization free energy at 298.15 K (kcal/mol): -1147.88338843