Molecule SMILES: O=C1OC2CC12C1CO1
Rotational constants A, B, C (GHz): 2.82393, 1.54459, 1.19867
Dipole moment mu (Debye): 4.3207
Isotropic polarizability alpha (Bohr^3): 65.12
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1021.44
Zero-point vibrational energy (Hartree): 0.111925
Internal energy at 0 K (Hartree): -457.728436
Internal energy at 298.15 K (Hartree): -457.720977
Enthalpy at 298.15 K (Hartree): -457.720033
Free energy at 298.15 K (Hartree): -457.76095
Heat capacity at 298.15 K (cal/mol K): 27.682
Atomization energy at 0 K (kcal/mol): -1538.9212693611
Atomization energy at 298.15 K (kcal/mol): -1547.5727359441
Atomization enthalpy at 298.15 K (kcal/mol): -1555.869659942
Atomization free energy at 298.15 K (kcal/mol): -1436.2990750101