Molecule SMILES: OC12CC1(O)C1CC1C2
Rotational constants A, B, C (GHz): 2.48738, 1.78726, 1.42573
Dipole moment mu (Debye): 2.3033
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 985.4608
Zero-point vibrational energy (Hartree): 0.159471
Internal energy at 0 K (Hartree): -423.004477
Internal energy at 298.15 K (Hartree): -422.996487
Enthalpy at 298.15 K (Hartree): -422.995543
Free energy at 298.15 K (Hartree): -423.036247
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1848.1300941651
Atomization energy at 298.15 K (kcal/mol): -1860.003191954
Atomization enthalpy at 298.15 K (kcal/mol): -1870.672099972
Atomization free energy at 298.15 K (kcal/mol): -1718.5551332461