Molecule SMILES: O=C1CC=CC1CC#C
Rotational constants A, B, C (GHz): 3.22585, 1.11542, 0.8629
Dipole moment mu (Debye): 2.3377
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1301.4894
Zero-point vibrational energy (Hartree): 0.13451
Internal energy at 0 K (Hartree): -384.687492
Internal energy at 298.15 K (Hartree): -384.678918
Enthalpy at 298.15 K (Hartree): -384.677974
Free energy at 298.15 K (Hartree): -384.721435
Heat capacity at 298.15 K (cal/mol K): 31.846
Atomization energy at 0 K (kcal/mol): -1786.2376264771
Atomization energy at 298.15 K (kcal/mol): -1795.9677810311
Atomization enthalpy at 298.15 K (kcal/mol): -1805.450697039
Atomization free energy at 298.15 K (kcal/mol): -1671.653228059