Molecule SMILES: O=CC12OC1CC21CO1
Rotational constants A, B, C (GHz): 2.79098, 1.50793, 1.15479
Dipole moment mu (Debye): 3.1517
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1043.7747
Zero-point vibrational energy (Hartree): 0.110112
Internal energy at 0 K (Hartree): -457.696001
Internal energy at 298.15 K (Hartree): -457.688209
Enthalpy at 298.15 K (Hartree): -457.687265
Free energy at 298.15 K (Hartree): -457.728635
Heat capacity at 298.15 K (cal/mol K): 28.694
Atomization energy at 0 K (kcal/mol): -1518.5680149461
Atomization energy at 298.15 K (kcal/mol): -1527.010521032
Atomization enthalpy at 298.15 K (kcal/mol): -1535.30744503
Atomization free energy at 298.15 K (kcal/mol): -1416.021121675