Molecule SMILES: OC(CC#C)C(=O)C=O
Rotational constants A, B, C (GHz): 1.9163, 1.52052, 1.03288
Dipole moment mu (Debye): 1.3352
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.1055
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 1160.0015
Zero-point vibrational energy (Hartree): 0.108051
Internal energy at 0 K (Hartree): -457.73674
Internal energy at 298.15 K (Hartree): -457.72703
Enthalpy at 298.15 K (Hartree): -457.726086
Free energy at 298.15 K (Hartree): -457.772262
Heat capacity at 298.15 K (cal/mol K): 33.614
Atomization energy at 0 K (kcal/mol): -1544.1321040971
Atomization energy at 298.15 K (kcal/mol): -1551.371047921
Atomization enthalpy at 298.15 K (kcal/mol): -1559.667971919
Atomization free energy at 298.15 K (kcal/mol): -1443.397456818