Molecule SMILES: CC(OC=O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.11355, 1.36547, 0.86138
Dipole moment mu (Debye): 2.0801
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.0787
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1269.261
Zero-point vibrational energy (Hartree): 0.10786
Internal energy at 0 K (Hartree): -457.758818
Internal energy at 298.15 K (Hartree): -457.749009
Enthalpy at 298.15 K (Hartree): -457.748064
Free energy at 298.15 K (Hartree): -457.795391
Heat capacity at 298.15 K (cal/mol K): 33.181
Atomization energy at 0 K (kcal/mol): -1557.9862477991
Atomization energy at 298.15 K (kcal/mol): -1565.163068232
Atomization enthalpy at 298.15 K (kcal/mol): -1573.459364721
Atomization free energy at 298.15 K (kcal/mol): -1457.911112479