Molecule SMILES: CC1CC1(CO)CC#C
Rotational constants A, B, C (GHz): 2.63368, 1.09806, 0.90894
Dipole moment mu (Debye): 0.9405
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1365.1658
Zero-point vibrational energy (Hartree): 0.179971
Internal energy at 0 K (Hartree): -387.040846
Internal energy at 298.15 K (Hartree): -387.030544
Enthalpy at 298.15 K (Hartree): -387.0296
Free energy at 298.15 K (Hartree): -387.075964
Heat capacity at 298.15 K (cal/mol K): 38.45
Atomization energy at 0 K (kcal/mol): -2007.285201835
Atomization energy at 298.15 K (kcal/mol): -2019.4852318131
Atomization enthalpy at 298.15 K (kcal/mol): -2031.340131841
Atomization free energy at 298.15 K (kcal/mol): -1866.6962029481