Molecule SMILES: OCC(OCC#C)C=O
Rotational constants A, B, C (GHz): 2.42786, 1.15472, 0.86258
Dipole moment mu (Debye): 3.5072
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1322.2239
Zero-point vibrational energy (Hartree): 0.13165
Internal energy at 0 K (Hartree): -458.909198
Internal energy at 298.15 K (Hartree): -458.8991
Enthalpy at 298.15 K (Hartree): -458.898156
Free energy at 298.15 K (Hartree): -458.945617
Heat capacity at 298.15 K (cal/mol K): 34.986
Atomization energy at 0 K (kcal/mol): -1652.0084313051
Atomization energy at 298.15 K (kcal/mol): -1660.781007125
Atomization enthalpy at 298.15 K (kcal/mol): -1670.263923133
Atomization free energy at 298.15 K (kcal/mol): -1538.465697827