Molecule SMILES: CC1(CC1)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.3975, 1.41114, 1.14953
Dipole moment mu (Debye): 1.9966
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1172.1261
Zero-point vibrational energy (Hartree): 0.181259
Internal energy at 0 K (Hartree): -424.183254
Internal energy at 298.15 K (Hartree): -424.173815
Enthalpy at 298.15 K (Hartree): -424.172871
Free energy at 298.15 K (Hartree): -424.217265
Heat capacity at 298.15 K (cal/mol K): 36.59
Atomization energy at 0 K (kcal/mol): -1959.971650744
Atomization energy at 298.15 K (kcal/mol): -1972.7125934801
Atomization enthalpy at 298.15 K (kcal/mol): -1984.567493508
Atomization free energy at 298.15 K (kcal/mol): -1818.4319757221