Molecule SMILES: O=CC1(OC1C#C)C=O
Rotational constants A, B, C (GHz): 2.78434, 1.2567, 1.05154
Dipole moment mu (Debye): 2.5756
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1121.392
Zero-point vibrational energy (Hartree): 0.084138
Internal energy at 0 K (Hartree): -456.506896
Internal energy at 298.15 K (Hartree): -456.498049
Enthalpy at 298.15 K (Hartree): -456.497105
Free energy at 298.15 K (Hartree): -456.540866
Heat capacity at 298.15 K (cal/mol K): 30.673
Atomization energy at 0 K (kcal/mol): -1400.2455454151
Atomization energy at 298.15 K (kcal/mol): -1406.248924018
Atomization enthalpy at 298.15 K (kcal/mol): -1413.359856006
Atomization free energy at 298.15 K (kcal/mol): -1311.90796594