Molecule SMILES: CC1C(C)C(O)C1C
Rotational constants A, B, C (GHz): 2.5121, 1.897, 1.43251
Dipole moment mu (Debye): 1.4889
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1007.5602
Zero-point vibrational energy (Hartree): 0.199355
Internal energy at 0 K (Hartree): -350.200581
Internal energy at 298.15 K (Hartree): -350.191183
Enthalpy at 298.15 K (Hartree): -350.190239
Free energy at 298.15 K (Hartree): -350.233706
Heat capacity at 298.15 K (cal/mol K): 35.717
Atomization energy at 0 K (kcal/mol): -2011.0257829841
Atomization energy at 298.15 K (kcal/mol): -2024.6810063331
Atomization enthalpy at 298.15 K (kcal/mol): -2037.129529875
Atomization free energy at 298.15 K (kcal/mol): -1864.942315293