Molecule SMILES: CC1C(C)C(O)C1O
Rotational constants A, B, C (GHz): 2.69165, 1.92637, 1.50906
Dipole moment mu (Debye): 1.3103
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 944.6466
Zero-point vibrational energy (Hartree): 0.176048
Internal energy at 0 K (Hartree): -386.130568
Internal energy at 298.15 K (Hartree): -386.121486
Enthalpy at 298.15 K (Hartree): -386.120542
Free energy at 298.15 K (Hartree): -386.163616
Heat capacity at 298.15 K (cal/mol K): 34.086
Atomization energy at 0 K (kcal/mol): -1830.758762518
Atomization energy at 298.15 K (kcal/mol): -1842.8345457141
Atomization enthalpy at 298.15 K (kcal/mol): -1854.097077246
Atomization free energy at 298.15 K (kcal/mol): -1697.741914734