Molecule SMILES: CC1(C)CC1(O)CC#C
Rotational constants A, B, C (GHz): 3.23727, 1.04606, 0.9206
Dipole moment mu (Debye): 0.9904
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1357.68
Zero-point vibrational energy (Hartree): 0.178604
Internal energy at 0 K (Hartree): -387.049323
Internal energy at 298.15 K (Hartree): -387.038914
Enthalpy at 298.15 K (Hartree): -387.03797
Free energy at 298.15 K (Hartree): -387.084061
Heat capacity at 298.15 K (cal/mol K): 39.574
Atomization energy at 0 K (kcal/mol): -2012.6045956281
Atomization energy at 298.15 K (kcal/mol): -2024.737482143
Atomization enthalpy at 298.15 K (kcal/mol): -2036.592382171
Atomization free energy at 298.15 K (kcal/mol): -1871.7771433211