Molecule SMILES: O=C1C2CC1C(O2)C#C
Rotational constants A, B, C (GHz): 4.20266, 1.19699, 1.17529
Dipole moment mu (Debye): 2.5832
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1057.9646
Zero-point vibrational energy (Hartree): 0.111826
Internal energy at 0 K (Hartree): -420.569024
Internal energy at 298.15 K (Hartree): -420.561612
Enthalpy at 298.15 K (Hartree): -420.560667
Free energy at 298.15 K (Hartree): -420.600955
Heat capacity at 298.15 K (cal/mol K): 28.651
Atomization energy at 0 K (kcal/mol): -1575.5646574161
Atomization energy at 298.15 K (kcal/mol): -1584.2462444311
Atomization enthalpy at 298.15 K (kcal/mol): -1592.5425409201
Atomization free energy at 298.15 K (kcal/mol): -1472.8326489901