Molecule SMILES: CC1CC2(O)CC1(O)C2
Rotational constants A, B, C (GHz): 2.62415, 1.50529, 1.18045
Dipole moment mu (Debye): 1.0537
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1117.2603
Zero-point vibrational energy (Hartree): 0.182406
Internal energy at 0 K (Hartree): -424.222592
Internal energy at 298.15 K (Hartree): -424.2139
Enthalpy at 298.15 K (Hartree): -424.212956
Free energy at 298.15 K (Hartree): -424.254928
Heat capacity at 298.15 K (cal/mol K): 35.456
Atomization energy at 0 K (kcal/mol): -1984.6565997861
Atomization energy at 298.15 K (kcal/mol): -1997.8662917451
Atomization enthalpy at 298.15 K (kcal/mol): -2009.7211917731
Atomization free energy at 298.15 K (kcal/mol): -1842.065847189