Molecule SMILES: CC1CC(O)C1O
Rotational constants A, B, C (GHz): 4.3537, 2.20686, 1.74074
Dipole moment mu (Debye): 1.1573
Isotropic polarizability alpha (Bohr^3): 59.9
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 765.9355
Zero-point vibrational energy (Hartree): 0.14793
Internal energy at 0 K (Hartree): -346.841762
Internal energy at 298.15 K (Hartree): -346.834126
Enthalpy at 298.15 K (Hartree): -346.833182
Free energy at 298.15 K (Hartree): -346.873175
Heat capacity at 298.15 K (cal/mol K): 28.492
Atomization energy at 0 K (kcal/mol): -1553.7210691261
Atomization energy at 298.15 K (kcal/mol): -1564.0379445951
Atomization enthalpy at 298.15 K (kcal/mol): -1573.522115621
Atomization free energy at 298.15 K (kcal/mol): -1442.176324304