Molecule SMILES: O=CC1C=CCC1C#C
Rotational constants A, B, C (GHz): 1.90467, 1.78898, 1.01246
Dipole moment mu (Debye): 3.011
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1156.6901
Zero-point vibrational energy (Hartree): 0.134674
Internal energy at 0 K (Hartree): -384.672961
Internal energy at 298.15 K (Hartree): -384.664374
Enthalpy at 298.15 K (Hartree): -384.66343
Free energy at 298.15 K (Hartree): -384.706803
Heat capacity at 298.15 K (cal/mol K): 31.685
Atomization energy at 0 K (kcal/mol): -1777.119293198
Atomization energy at 298.15 K (kcal/mol): -1786.8412901351
Atomization enthalpy at 298.15 K (kcal/mol): -1796.324206143
Atomization free energy at 298.15 K (kcal/mol): -1662.471516371