Molecule SMILES: OCC(OC=O)C=O
Rotational constants A, B, C (GHz): 2.99039, 1.5034, 1.17139
Dipole moment mu (Debye): 4.4845
Isotropic polarizability alpha (Bohr^3): 56.0
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1005.449
Zero-point vibrational energy (Hartree): 0.104027
Internal energy at 0 K (Hartree): -456.829588
Internal energy at 298.15 K (Hartree): -456.821087
Enthalpy at 298.15 K (Hartree): -456.820142
Free energy at 298.15 K (Hartree): -456.863299
Heat capacity at 298.15 K (cal/mol K): 28.621
Atomization energy at 0 K (kcal/mol): -1369.5672579141
Atomization energy at 298.15 K (kcal/mol): -1376.675052357
Atomization enthalpy at 298.15 K (kcal/mol): -1384.37898035
Atomization free energy at 298.15 K (kcal/mol): -1276.567286569