Molecule SMILES: O=CC12COC1C2C#C
Rotational constants A, B, C (GHz): 2.6172, 1.41067, 1.10028
Dipole moment mu (Debye): 1.652
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1095.8898
Zero-point vibrational energy (Hartree): 0.110159
Internal energy at 0 K (Hartree): -420.551526
Internal energy at 298.15 K (Hartree): -420.543335
Enthalpy at 298.15 K (Hartree): -420.542391
Free energy at 298.15 K (Hartree): -420.584478
Heat capacity at 298.15 K (cal/mol K): 30.134
Atomization energy at 0 K (kcal/mol): -1564.5845049341
Atomization energy at 298.15 K (kcal/mol): -1572.7772624381
Atomization enthalpy at 298.15 K (kcal/mol): -1581.074186436
Atomization free energy at 298.15 K (kcal/mol): -1462.493183197