Molecule SMILES: OC12CC1C1CC1C2=O
Rotational constants A, B, C (GHz): 2.62684, 1.87836, 1.2975
Dipole moment mu (Debye): 2.9772
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 974.0386
Zero-point vibrational energy (Hartree): 0.136511
Internal energy at 0 K (Hartree): -421.818018
Internal energy at 298.15 K (Hartree): -421.810636
Enthalpy at 298.15 K (Hartree): -421.809692
Free energy at 298.15 K (Hartree): -421.849532
Heat capacity at 298.15 K (cal/mol K): 29.871
Atomization energy at 0 K (kcal/mol): -1731.4680134481
Atomization energy at 298.15 K (kcal/mol): -1741.9455312211
Atomization enthalpy at 298.15 K (kcal/mol): -1751.428447229
Atomization free energy at 298.15 K (kcal/mol): -1615.103371997