Molecule SMILES: OC(C=O)C1OC2CC12
Rotational constants A, B, C (GHz): 3.6798, 1.16748, 1.06971
Dipole moment mu (Debye): 2.9184
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1146.1679
Zero-point vibrational energy (Hartree): 0.134315
Internal energy at 0 K (Hartree): -458.916299
Internal energy at 298.15 K (Hartree): -458.908169
Enthalpy at 298.15 K (Hartree): -458.907225
Free energy at 298.15 K (Hartree): -458.949433
Heat capacity at 298.15 K (cal/mol K): 30.537
Atomization energy at 0 K (kcal/mol): -1656.464372714
Atomization energy at 298.15 K (kcal/mol): -1666.471886246
Atomization enthalpy at 298.15 K (kcal/mol): -1675.954802254
Atomization free energy at 298.15 K (kcal/mol): -1540.860272171