Molecule SMILES: CC1CN1C=O
Rotational constants A, B, C (GHz): 6.88653, 2.7336, 2.31906
Dipole moment mu (Debye): 3.6028
Isotropic polarizability alpha (Bohr^3): 51.56
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 574.3964
Zero-point vibrational energy (Hartree): 0.10755
Internal energy at 0 K (Hartree): -286.48657
Internal energy at 298.15 K (Hartree): -286.480311
Enthalpy at 298.15 K (Hartree): -286.479366
Free energy at 298.15 K (Hartree): -286.516357
Heat capacity at 298.15 K (cal/mol K): 21.744
Atomization energy at 0 K (kcal/mol): -1223.097244679
Atomization energy at 298.15 K (kcal/mol): -1230.723361556
Atomization enthalpy at 298.15 K (kcal/mol): -1237.835548562
Atomization free energy at 298.15 K (kcal/mol): -1139.6636480391