Molecule SMILES: CC1=NC2CC2(O1)C=O
Rotational constants A, B, C (GHz): 4.06514, 1.20999, 1.04961
Dipole moment mu (Debye): 2.5767
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1137.8683
Zero-point vibrational energy (Hartree): 0.12317
Internal energy at 0 K (Hartree): -437.904824
Internal energy at 298.15 K (Hartree): -437.896802
Enthalpy at 298.15 K (Hartree): -437.895858
Free energy at 298.15 K (Hartree): -437.93745
Heat capacity at 298.15 K (cal/mol K): 29.759
Atomization energy at 0 K (kcal/mol): -1637.3353883581
Atomization energy at 298.15 K (kcal/mol): -1646.522120118
Atomization enthalpy at 298.15 K (kcal/mol): -1655.412040121
Atomization free energy at 298.15 K (kcal/mol): -1528.045910882