Molecule SMILES: CC1CC1(O)C1CO1
Rotational constants A, B, C (GHz): 4.24589, 1.36881, 1.32837
Dipole moment mu (Debye): 1.2603
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1013.9272
Zero-point vibrational energy (Hartree): 0.152358
Internal energy at 0 K (Hartree): -384.904062
Internal energy at 298.15 K (Hartree): -384.895821
Enthalpy at 298.15 K (Hartree): -384.894877
Free energy at 298.15 K (Hartree): -384.936453
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1688.9668288781
Atomization energy at 298.15 K (kcal/mol): -1699.7932416551
Atomization enthalpy at 298.15 K (kcal/mol): -1709.869781177
Atomization free energy at 298.15 K (kcal/mol): -1568.908669453