Molecule SMILES: CC1=CC2CC1(O2)C#C
Rotational constants A, B, C (GHz): 2.487, 1.78016, 1.2284
Dipole moment mu (Debye): 1.9685
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1036.9382
Zero-point vibrational energy (Hartree): 0.13437
Internal energy at 0 K (Hartree): -384.612288
Internal energy at 298.15 K (Hartree): -384.60423
Enthalpy at 298.15 K (Hartree): -384.603286
Free energy at 298.15 K (Hartree): -384.644575
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1739.046439641
Atomization energy at 298.15 K (kcal/mol): -1749.1003888391
Atomization enthalpy at 298.15 K (kcal/mol): -1758.583304847
Atomization free energy at 298.15 K (kcal/mol): -1623.422886319