Molecule SMILES: CC1CC(O)C1C1CO1
Rotational constants A, B, C (GHz): 2.23762, 1.57713, 1.12037
Dipole moment mu (Debye): 2.1766
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1164.4728
Zero-point vibrational energy (Hartree): 0.182887
Internal energy at 0 K (Hartree): -424.193235
Internal energy at 298.15 K (Hartree): -424.184508
Enthalpy at 298.15 K (Hartree): -424.183563
Free energy at 298.15 K (Hartree): -424.226465
Heat capacity at 298.15 K (cal/mol K): 33.983
Atomization energy at 0 K (kcal/mol): -1966.2348180731
Atomization energy at 298.15 K (kcal/mol): -1979.422547217
Atomization enthalpy at 298.15 K (kcal/mol): -1991.276819736
Atomization free energy at 298.15 K (kcal/mol): -1824.205058522