Molecule SMILES: OC(C=O)C(=O)C1CO1
Rotational constants A, B, C (GHz): 2.63272, 1.20984, 1.0139
Dipole moment mu (Debye): 3.743
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1178.4801
Zero-point vibrational energy (Hartree): 0.10918
Internal energy at 0 K (Hartree): -494.883784
Internal energy at 298.15 K (Hartree): -494.874896
Enthalpy at 298.15 K (Hartree): -494.873952
Free energy at 298.15 K (Hartree): -494.918202
Heat capacity at 298.15 K (cal/mol K): 31.09
Atomization energy at 0 K (kcal/mol): -1499.7276847301
Atomization energy at 298.15 K (kcal/mol): -1507.481813443
Atomization enthalpy at 298.15 K (kcal/mol): -1515.778737441
Atomization free energy at 298.15 K (kcal/mol): -1398.044243843