Molecule SMILES: OC12CC1C1CC1(O)C2
Rotational constants A, B, C (GHz): 3.11069, 1.35293, 1.2814
Dipole moment mu (Debye): 1.2265
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1065.2784
Zero-point vibrational energy (Hartree): 0.159273
Internal energy at 0 K (Hartree): -423.004091
Internal energy at 298.15 K (Hartree): -422.996057
Enthalpy at 298.15 K (Hartree): -422.995113
Free energy at 298.15 K (Hartree): -423.035979
Heat capacity at 298.15 K (cal/mol K): 32.937
Atomization energy at 0 K (kcal/mol): -1847.8878756911
Atomization energy at 298.15 K (kcal/mol): -1859.7333630841
Atomization enthalpy at 298.15 K (kcal/mol): -1870.402271102
Atomization free energy at 298.15 K (kcal/mol): -1718.3869608341