Molecule SMILES: CC(C)C#CC1CC1O
Rotational constants A, B, C (GHz): 3.47656, 0.72909, 0.64367
Dipole moment mu (Debye): 1.6788
Isotropic polarizability alpha (Bohr^3): 90.48
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1812.0539
Zero-point vibrational energy (Hartree): 0.179941
Internal energy at 0 K (Hartree): -387.054436
Internal energy at 298.15 K (Hartree): -387.043799
Enthalpy at 298.15 K (Hartree): -387.042855
Free energy at 298.15 K (Hartree): -387.092166
Heat capacity at 298.15 K (cal/mol K): 38.223
Atomization energy at 0 K (kcal/mol): -2015.8130491451
Atomization energy at 298.15 K (kcal/mol): -2027.8028636081
Atomization enthalpy at 298.15 K (kcal/mol): -2039.657763636
Atomization free energy at 298.15 K (kcal/mol): -1876.8631037661