Molecule SMILES: CC1CC11C(O)CC1O
Rotational constants A, B, C (GHz): 1.9833, 1.58511, 1.13431
Dipole moment mu (Debye): 1.8192
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1183.3973
Zero-point vibrational energy (Hartree): 0.181123
Internal energy at 0 K (Hartree): -424.197187
Internal energy at 298.15 K (Hartree): -424.187619
Enthalpy at 298.15 K (Hartree): -424.186675
Free energy at 298.15 K (Hartree): -424.231233
Heat capacity at 298.15 K (cal/mol K): 36.635
Atomization energy at 0 K (kcal/mol): -1968.7147336411
Atomization energy at 298.15 K (kcal/mol): -1981.374727716
Atomization enthalpy at 298.15 K (kcal/mol): -1993.229627744
Atomization free energy at 298.15 K (kcal/mol): -1827.197021434