Molecule SMILES: OC12CC1C1CC21C=O
Rotational constants A, B, C (GHz): 2.93259, 1.51881, 1.15701
Dipole moment mu (Debye): 2.8225
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1053.7698
Zero-point vibrational energy (Hartree): 0.134301
Internal energy at 0 K (Hartree): -421.761097
Internal energy at 298.15 K (Hartree): -421.753116
Enthalpy at 298.15 K (Hartree): -421.752172
Free energy at 298.15 K (Hartree): -421.79329
Heat capacity at 298.15 K (cal/mol K): 31.275
Atomization energy at 0 K (kcal/mol): -1695.7495736591
Atomization energy at 298.15 K (kcal/mol): -1705.851213541
Atomization enthalpy at 298.15 K (kcal/mol): -1715.334129549
Atomization free energy at 298.15 K (kcal/mol): -1579.811010819