Molecule SMILES: OC1C=CC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.1147, 1.3095, 1.0109
Dipole moment mu (Debye): 2.2229
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1137.7868
Zero-point vibrational energy (Hartree): 0.110545
Internal energy at 0 K (Hartree): -420.605947
Internal energy at 298.15 K (Hartree): -420.597548
Enthalpy at 298.15 K (Hartree): -420.596604
Free energy at 298.15 K (Hartree): -420.639264
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1598.7341722231
Atomization energy at 298.15 K (kcal/mol): -1606.7964078551
Atomization enthalpy at 298.15 K (kcal/mol): -1615.093331853
Atomization free energy at 298.15 K (kcal/mol): -1496.8718912711