Molecule SMILES: CC1CC(O)CC1O
Rotational constants A, B, C (GHz): 2.85997, 1.84105, 1.58292
Dipole moment mu (Debye): 2.5068
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 929.7594
Zero-point vibrational energy (Hartree): 0.178193
Internal energy at 0 K (Hartree): -386.157771
Internal energy at 298.15 K (Hartree): -386.149667
Enthalpy at 298.15 K (Hartree): -386.148723
Free energy at 298.15 K (Hartree): -386.189936
Heat capacity at 298.15 K (cal/mol K): 31.88
Atomization energy at 0 K (kcal/mol): -1847.8288898451
Atomization energy at 298.15 K (kcal/mol): -1860.5183768431
Atomization enthalpy at 298.15 K (kcal/mol): -1871.780908375
Atomization free energy at 298.15 K (kcal/mol): -1714.257951614