Molecule SMILES: O=CC12CC1C(O2)C#C
Rotational constants A, B, C (GHz): 2.73881, 1.33418, 1.04344
Dipole moment mu (Debye): 4.1976
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1137.0432
Zero-point vibrational energy (Hartree): 0.109817
Internal energy at 0 K (Hartree): -420.548366
Internal energy at 298.15 K (Hartree): -420.54023
Enthalpy at 298.15 K (Hartree): -420.539286
Free energy at 298.15 K (Hartree): -420.5814
Heat capacity at 298.15 K (cal/mol K): 30.244
Atomization energy at 0 K (kcal/mol): -1562.6015764941
Atomization energy at 298.15 K (kcal/mol): -1570.8288469931
Atomization enthalpy at 298.15 K (kcal/mol): -1579.125770991
Atomization free energy at 298.15 K (kcal/mol): -1460.561710495