Molecule SMILES: OC12CCC1(O)C1CC21
Rotational constants A, B, C (GHz): 2.11157, 1.92148, 1.57808
Dipole moment mu (Debye): 2.2373
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 971.7644
Zero-point vibrational energy (Hartree): 0.15865
Internal energy at 0 K (Hartree): -422.984411
Internal energy at 298.15 K (Hartree): -422.976105
Enthalpy at 298.15 K (Hartree): -422.975161
Free energy at 298.15 K (Hartree): -423.016709
Heat capacity at 298.15 K (cal/mol K): 33.032
Atomization energy at 0 K (kcal/mol): -1835.5384985711
Atomization energy at 298.15 K (kcal/mol): -1847.2133035161
Atomization enthalpy at 298.15 K (kcal/mol): -1857.882211534
Atomization free energy at 298.15 K (kcal/mol): -1706.2948624041