Molecule SMILES: OC(CCOC=O)C=O
Rotational constants A, B, C (GHz): 5.02303, 0.56801, 0.55598
Dipole moment mu (Debye): 3.2315
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1906.5045
Zero-point vibrational energy (Hartree): 0.132677
Internal energy at 0 K (Hartree): -496.124986
Internal energy at 298.15 K (Hartree): -496.115154
Enthalpy at 298.15 K (Hartree): -496.114209
Free energy at 298.15 K (Hartree): -496.161696
Heat capacity at 298.15 K (cal/mol K): 33.203
Atomization energy at 0 K (kcal/mol): -1650.7414906341
Atomization energy at 298.15 K (kcal/mol): -1659.6803563391
Atomization enthalpy at 298.15 K (kcal/mol): -1669.1626448381
Atomization free energy at 298.15 K (kcal/mol): -1537.125338603