Molecule SMILES: O=C1C2CC1C(=C2)C#C
Rotational constants A, B, C (GHz): 3.35822, 1.27954, 1.15258
Dipole moment mu (Debye): 2.2697
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1079.8847
Zero-point vibrational energy (Hartree): 0.112244
Internal energy at 0 K (Hartree): -383.450024
Internal energy at 298.15 K (Hartree): -383.442668
Enthalpy at 298.15 K (Hartree): -383.441724
Free energy at 298.15 K (Hartree): -383.481865
Heat capacity at 298.15 K (cal/mol K): 28.869
Atomization energy at 0 K (kcal/mol): -1637.566939179
Atomization energy at 298.15 K (kcal/mol): -1646.2842942071
Atomization enthalpy at 298.15 K (kcal/mol): -1654.581218205
Atomization free energy at 298.15 K (kcal/mol): -1535.034478615