Molecule SMILES: O=CC12CC(C1)(N2)C=O
Rotational constants A, B, C (GHz): 4.96104, 0.95317, 0.91535
Dipole moment mu (Debye): 1.5639
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1251.4637
Zero-point vibrational energy (Hartree): 0.122721
Internal energy at 0 K (Hartree): -437.822845
Internal energy at 298.15 K (Hartree): -437.814527
Enthalpy at 298.15 K (Hartree): -437.813583
Free energy at 298.15 K (Hartree): -437.856804
Heat capacity at 298.15 K (cal/mol K): 29.667
Atomization energy at 0 K (kcal/mol): -1585.892828047
Atomization energy at 298.15 K (kcal/mol): -1594.893817143
Atomization enthalpy at 298.15 K (kcal/mol): -1603.783737146
Atomization free energy at 298.15 K (kcal/mol): -1477.4398200681