Molecule SMILES: CC1CC(O)(CO)C1
Rotational constants A, B, C (GHz): 3.23226, 1.48368, 1.26779
Dipole moment mu (Debye): 2.4545
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1050.3489
Zero-point vibrational energy (Hartree): 0.175639
Internal energy at 0 K (Hartree): -386.13046
Internal energy at 298.15 K (Hartree): -386.12151
Enthalpy at 298.15 K (Hartree): -386.120566
Free energy at 298.15 K (Hartree): -386.163569
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -1830.6909915461
Atomization energy at 298.15 K (kcal/mol): -1842.84960593
Atomization enthalpy at 298.15 K (kcal/mol): -1854.112137462
Atomization free energy at 298.15 K (kcal/mol): -1697.712421811