Molecule SMILES: OCC(O)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.20645, 1.38971, 0.96265
Dipole moment mu (Debye): 3.5257
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1206.1291
Zero-point vibrational energy (Hartree): 0.133396
Internal energy at 0 K (Hartree): -496.073019
Internal energy at 298.15 K (Hartree): -496.06383
Enthalpy at 298.15 K (Hartree): -496.062886
Free energy at 298.15 K (Hartree): -496.107214
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -1618.1317304311
Atomization energy at 298.15 K (kcal/mol): -1627.474084423
Atomization enthalpy at 298.15 K (kcal/mol): -1636.957000431
Atomization free energy at 298.15 K (kcal/mol): -1502.9373932651