Molecule SMILES: CC1COCC1C#C
Rotational constants A, B, C (GHz): 3.22579, 1.77601, 1.26115
Dipole moment mu (Debye): 1.0645
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 977.3887
Zero-point vibrational energy (Hartree): 0.153844
Internal energy at 0 K (Hartree): -347.776323
Internal energy at 298.15 K (Hartree): -347.768206
Enthalpy at 298.15 K (Hartree): -347.767261
Free energy at 298.15 K (Hartree): -347.809322
Heat capacity at 298.15 K (cal/mol K): 30.326
Atomization energy at 0 K (kcal/mol): -1745.48530949
Atomization energy at 298.15 K (kcal/mol): -1756.3901608921
Atomization enthalpy at 298.15 K (kcal/mol): -1766.466072905
Atomization free energy at 298.15 K (kcal/mol): -1626.064699209