Molecule SMILES: CC1(C)C(O)CC1O
Rotational constants A, B, C (GHz): 2.5366, 1.86721, 1.50172
Dipole moment mu (Debye): 2.5467
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 960.8609
Zero-point vibrational energy (Hartree): 0.174617
Internal energy at 0 K (Hartree): -386.130166
Internal energy at 298.15 K (Hartree): -386.12076
Enthalpy at 298.15 K (Hartree): -386.119816
Free energy at 298.15 K (Hartree): -386.163337
Heat capacity at 298.15 K (cal/mol K): 35.284
Atomization energy at 0 K (kcal/mol): -1830.5065039
Atomization energy at 298.15 K (kcal/mol): -1842.3789741801
Atomization enthalpy at 298.15 K (kcal/mol): -1853.641505712
Atomization free energy at 298.15 K (kcal/mol): -1697.5668397231