Molecule SMILES: OCC(O)C(C=O)C=O
Rotational constants A, B, C (GHz): 2.25483, 1.13632, 0.80836
Dipole moment mu (Debye): 1.9625
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1360.4003
Zero-point vibrational energy (Hartree): 0.131857
Internal energy at 0 K (Hartree): -496.098863
Internal energy at 298.15 K (Hartree): -496.088734
Enthalpy at 298.15 K (Hartree): -496.08779
Free energy at 298.15 K (Hartree): -496.135449
Heat capacity at 298.15 K (cal/mol K): 34.669
Atomization energy at 0 K (kcal/mol): -1634.3490730271
Atomization energy at 298.15 K (kcal/mol): -1643.101568559
Atomization enthalpy at 298.15 K (kcal/mol): -1652.584484567
Atomization free energy at 298.15 K (kcal/mol): -1520.6551098801