Molecule SMILES: CC1CCC(C)C(O)C1
Rotational constants A, B, C (GHz): 2.26362, 1.28922, 0.98676
Dipole moment mu (Debye): 1.3925
Isotropic polarizability alpha (Bohr^3): 88.24
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1346.2185
Zero-point vibrational energy (Hartree): 0.229944
Internal energy at 0 K (Hartree): -389.522535
Internal energy at 298.15 K (Hartree): -389.512745
Enthalpy at 298.15 K (Hartree): -389.5118
Free energy at 298.15 K (Hartree): -389.556307
Heat capacity at 298.15 K (cal/mol K): 38.649
Atomization energy at 0 K (kcal/mol): -2308.8641447081
Atomization energy at 298.15 K (kcal/mol): -2324.9396702701
Atomization enthalpy at 298.15 K (kcal/mol): -2339.165926809
Atomization free energy at 298.15 K (kcal/mol): -2140.6885951631