Molecule SMILES: OC(C=O)C1C2COC12
Rotational constants A, B, C (GHz): 3.72915, 1.05073, 0.96558
Dipole moment mu (Debye): 2.2747
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1228.2831
Zero-point vibrational energy (Hartree): 0.134588
Internal energy at 0 K (Hartree): -458.913401
Internal energy at 298.15 K (Hartree): -458.90512
Enthalpy at 298.15 K (Hartree): -458.904176
Free energy at 298.15 K (Hartree): -458.947212
Heat capacity at 298.15 K (cal/mol K): 30.457
Atomization energy at 0 K (kcal/mol): -1654.6458516321
Atomization energy at 298.15 K (kcal/mol): -1664.558611305
Atomization enthalpy at 298.15 K (kcal/mol): -1674.041527313
Atomization free energy at 298.15 K (kcal/mol): -1539.466574682