Molecule SMILES: C1CC(=O)NC=C1CO
Rotational constants A, B, C (GHz): 4.19136, 0.96944, 0.80821
Dipole moment mu (Debye): 4.2081
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1372.0979
Zero-point vibrational energy (Hartree): 0.148615
Internal energy at 0 K (Hartree): -439.132678
Internal energy at 298.15 K (Hartree): -439.123902
Enthalpy at 298.15 K (Hartree): -439.122958
Free energy at 298.15 K (Hartree): -439.166508
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -1779.97320413
Atomization energy at 298.15 K (kcal/mol): -1790.4638995921
Atomization enthalpy at 298.15 K (kcal/mol): -1800.539811605
Atomization free energy at 298.15 K (kcal/mol): -1658.0682857181