Molecule SMILES: CC1CC(C1)C(O)C#C
Rotational constants A, B, C (GHz): 3.30218, 0.93544, 0.78057
Dipole moment mu (Debye): 1.335
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1504.5276
Zero-point vibrational energy (Hartree): 0.180254
Internal energy at 0 K (Hartree): -387.044311
Internal energy at 298.15 K (Hartree): -387.034301
Enthalpy at 298.15 K (Hartree): -387.033357
Free energy at 298.15 K (Hartree): -387.079417
Heat capacity at 298.15 K (cal/mol K): 37.365
Atomization energy at 0 K (kcal/mol): -2009.4595205201
Atomization energy at 298.15 K (kcal/mol): -2021.8427831261
Atomization enthalpy at 298.15 K (kcal/mol): -2033.697683154
Atomization free energy at 298.15 K (kcal/mol): -1868.8629915251