Molecule SMILES: CC12OC1C1CC1C2=O
Rotational constants A, B, C (GHz): 2.65526, 1.88279, 1.30286
Dipole moment mu (Debye): 2.9802
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 982.5209
Zero-point vibrational energy (Hartree): 0.13582
Internal energy at 0 K (Hartree): -421.823064
Internal energy at 298.15 K (Hartree): -421.815452
Enthalpy at 298.15 K (Hartree): -421.814508
Free energy at 298.15 K (Hartree): -421.854918
Heat capacity at 298.15 K (cal/mol K): 29.751
Atomization energy at 0 K (kcal/mol): -1734.6344238621
Atomization energy at 298.15 K (kcal/mol): -1744.9676145651
Atomization enthalpy at 298.15 K (kcal/mol): -1754.450530573
Atomization free energy at 298.15 K (kcal/mol): -1618.4831354711