Molecule SMILES: COC12CNC1CC2=O
Rotational constants A, B, C (GHz): 2.25141, 1.73862, 1.23533
Dipole moment mu (Debye): 2.5043
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1063.1237
Zero-point vibrational energy (Hartree): 0.14635
Internal energy at 0 K (Hartree): -439.043609
Internal energy at 298.15 K (Hartree): -439.034889
Enthalpy at 298.15 K (Hartree): -439.033945
Free energy at 298.15 K (Hartree): -439.077356
Heat capacity at 298.15 K (cal/mol K): 31.996
Atomization energy at 0 K (kcal/mol): -1724.081605009
Atomization energy at 298.15 K (kcal/mol): -1734.6074409751
Atomization enthalpy at 298.15 K (kcal/mol): -1744.683352988
Atomization free energy at 298.15 K (kcal/mol): -1602.1246033501