Molecule SMILES: O=CC1COC1C#C
Rotational constants A, B, C (GHz): 2.60519, 1.97225, 1.234
Dipole moment mu (Debye): 1.0676
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 940.2672
Zero-point vibrational energy (Hartree): 0.104854
Internal energy at 0 K (Hartree): -382.481793
Internal energy at 298.15 K (Hartree): -382.47391
Enthalpy at 298.15 K (Hartree): -382.472966
Free energy at 298.15 K (Hartree): -382.515161
Heat capacity at 298.15 K (cal/mol K): 27.427
Atomization energy at 0 K (kcal/mol): -1424.674470785
Atomization energy at 298.15 K (kcal/mol): -1432.1713208081
Atomization enthalpy at 298.15 K (kcal/mol): -1439.87587631
Atomization free energy at 298.15 K (kcal/mol): -1331.971311197