Molecule SMILES: CC1CCC11C(O)C1O
Rotational constants A, B, C (GHz): 2.24067, 1.41541, 1.22588
Dipole moment mu (Debye): 1.6477
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1161.0741
Zero-point vibrational energy (Hartree): 0.181155
Internal energy at 0 K (Hartree): -424.18883
Internal energy at 298.15 K (Hartree): -424.179329
Enthalpy at 298.15 K (Hartree): -424.178385
Free energy at 298.15 K (Hartree): -424.222988
Heat capacity at 298.15 K (cal/mol K): 36.202
Atomization energy at 0 K (kcal/mol): -1963.4706409281
Atomization energy at 298.15 K (kcal/mol): -1976.1726781061
Atomization enthalpy at 298.15 K (kcal/mol): -1988.027578134
Atomization free energy at 298.15 K (kcal/mol): -1822.0232097291