Molecule SMILES: CC1(O)CC1CC1CO1
Rotational constants A, B, C (GHz): 3.94544, 0.76334, 0.72649
Dipole moment mu (Debye): 2.8955
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1628.1457
Zero-point vibrational energy (Hartree): 0.18016
Internal energy at 0 K (Hartree): -424.187723
Internal energy at 298.15 K (Hartree): -424.177959
Enthalpy at 298.15 K (Hartree): -424.177015
Free energy at 298.15 K (Hartree): -424.222828
Heat capacity at 298.15 K (cal/mol K): 36.387
Atomization energy at 0 K (kcal/mol): -1962.7759884651
Atomization energy at 298.15 K (kcal/mol): -1975.312990776
Atomization enthalpy at 298.15 K (kcal/mol): -1987.167890804
Atomization free energy at 298.15 K (kcal/mol): -1821.922808289