Molecule SMILES: COC1CC(C#C)C1C
Rotational constants A, B, C (GHz): 3.50806, 0.96795, 0.86376
Dipole moment mu (Debye): 1.3071
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1415.5436
Zero-point vibrational energy (Hartree): 0.180139
Internal energy at 0 K (Hartree): -387.039808
Internal energy at 298.15 K (Hartree): -387.029772
Enthalpy at 298.15 K (Hartree): -387.028828
Free energy at 298.15 K (Hartree): -387.074791
Heat capacity at 298.15 K (cal/mol K): 36.988
Atomization energy at 0 K (kcal/mol): -2006.633847493
Atomization energy at 298.15 K (kcal/mol): -2019.0007948651
Atomization enthalpy at 298.15 K (kcal/mol): -2030.855694893
Atomization free energy at 298.15 K (kcal/mol): -1865.9601348911