Molecule SMILES: OC(COCC#C)C=O
Rotational constants A, B, C (GHz): 2.83681, 0.88088, 0.81982
Dipole moment mu (Debye): 2.6125
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1441.786
Zero-point vibrational energy (Hartree): 0.131944
Internal energy at 0 K (Hartree): -458.913024
Internal energy at 298.15 K (Hartree): -458.903079
Enthalpy at 298.15 K (Hartree): -458.902135
Free energy at 298.15 K (Hartree): -458.949613
Heat capacity at 298.15 K (cal/mol K): 34.644
Atomization energy at 0 K (kcal/mol): -1654.4092807391
Atomization energy at 298.15 K (kcal/mol): -1663.277865436
Atomization enthalpy at 298.15 K (kcal/mol): -1672.760781444
Atomization free energy at 298.15 K (kcal/mol): -1540.973223791