Molecule SMILES: CC1CC(CC#C)C1O
Rotational constants A, B, C (GHz): 2.80656, 1.01071, 0.89819
Dipole moment mu (Debye): 1.2489
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1391.1405
Zero-point vibrational energy (Hartree): 0.180646
Internal energy at 0 K (Hartree): -387.046018
Internal energy at 298.15 K (Hartree): -387.036094
Enthalpy at 298.15 K (Hartree): -387.03515
Free energy at 298.15 K (Hartree): -387.080974
Heat capacity at 298.15 K (cal/mol K): 37.261
Atomization energy at 0 K (kcal/mol): -2010.5306783831
Atomization energy at 298.15 K (kcal/mol): -2022.9679067631
Atomization enthalpy at 298.15 K (kcal/mol): -2034.822806791
Atomization free energy at 298.15 K (kcal/mol): -1869.8400230381