Molecule SMILES: COC1CCC1C#CC
Rotational constants A, B, C (GHz): 2.24591, 1.04736, 0.79778
Dipole moment mu (Debye): 0.991
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1541.3393
Zero-point vibrational energy (Hartree): 0.180425
Internal energy at 0 K (Hartree): -387.046227
Internal energy at 298.15 K (Hartree): -387.035747
Enthalpy at 298.15 K (Hartree): -387.034803
Free energy at 298.15 K (Hartree): -387.083709
Heat capacity at 298.15 K (cal/mol K): 36.36
Atomization energy at 0 K (kcal/mol): -2010.661827764
Atomization energy at 298.15 K (kcal/mol): -2022.7501611401
Atomization enthalpy at 298.15 K (kcal/mol): -2034.605061168
Atomization free energy at 298.15 K (kcal/mol): -1871.5562601531