Molecule SMILES: COC1CC1C#C
Rotational constants A, B, C (GHz): 3.61538, 2.41798, 1.64325
Dipole moment mu (Debye): 1.1902
Isotropic polarizability alpha (Bohr^3): 64
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 774.5542
Zero-point vibrational energy (Hartree): 0.123048
Internal energy at 0 K (Hartree): -308.455419
Internal energy at 298.15 K (Hartree): -308.447861
Enthalpy at 298.15 K (Hartree): -308.446917
Free energy at 298.15 K (Hartree): -308.486877
Heat capacity at 298.15 K (cal/mol K): 27.449
Atomization energy at 0 K (kcal/mol): -1448.305832216
Atomization energy at 298.15 K (kcal/mol): -1456.895175408
Atomization enthalpy at 298.15 K (kcal/mol): -1465.193354424
Atomization free energy at 298.15 K (kcal/mol): -1350.416310743