Molecule SMILES: CC1C(O)CCC1C#C
Rotational constants A, B, C (GHz): 1.88986, 1.60968, 1.33233
Dipole moment mu (Debye): 1.8067
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1130.9788
Zero-point vibrational energy (Hartree): 0.181825
Internal energy at 0 K (Hartree): -387.070674
Internal energy at 298.15 K (Hartree): -387.061081
Enthalpy at 298.15 K (Hartree): -387.060137
Free energy at 298.15 K (Hartree): -387.104994
Heat capacity at 298.15 K (cal/mol K): 36.462
Atomization energy at 0 K (kcal/mol): -2026.002540287
Atomization energy at 298.15 K (kcal/mol): -2038.647474146
Atomization enthalpy at 298.15 K (kcal/mol): -2050.502374174
Atomization free energy at 298.15 K (kcal/mol): -1884.912789218