Molecule SMILES: OC1C(=O)OC2CC12O
Rotational constants A, B, C (GHz): 2.66622, 1.65381, 1.24405
Dipole moment mu (Debye): 2.8059
Isotropic polarizability alpha (Bohr^3): 60.34
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 984.5145
Zero-point vibrational energy (Hartree): 0.111769
Internal energy at 0 K (Hartree): -494.910877
Internal energy at 298.15 K (Hartree): -494.903073
Enthalpy at 298.15 K (Hartree): -494.902129
Free energy at 298.15 K (Hartree): -494.943069
Heat capacity at 298.15 K (cal/mol K): 29.958
Atomization energy at 0 K (kcal/mol): -1516.7287860671
Atomization energy at 298.15 K (kcal/mol): -1525.163134536
Atomization enthalpy at 298.15 K (kcal/mol): -1533.460058534
Atomization free energy at 298.15 K (kcal/mol): -1413.648510146