Molecule SMILES: CC1CC11CC(O)C1O
Rotational constants A, B, C (GHz): 2.35161, 1.33671, 1.20952
Dipole moment mu (Debye): 2.19
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1175.4826
Zero-point vibrational energy (Hartree): 0.181267
Internal energy at 0 K (Hartree): -424.199356
Internal energy at 298.15 K (Hartree): -424.189914
Enthalpy at 298.15 K (Hartree): -424.18897
Free energy at 298.15 K (Hartree): -424.233323
Heat capacity at 298.15 K (cal/mol K): 36.168
Atomization energy at 0 K (kcal/mol): -1970.0758006621
Atomization energy at 298.15 K (kcal/mol): -1982.8148608711
Atomization enthalpy at 298.15 K (kcal/mol): -1994.669760899
Atomization free energy at 298.15 K (kcal/mol): -1828.5085152441