Molecule SMILES: OC1C2C=CCC12C#C
Rotational constants A, B, C (GHz): 2.75173, 1.46923, 1.24496
Dipole moment mu (Debye): 1.7578
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1054.5762
Zero-point vibrational energy (Hartree): 0.135359
Internal energy at 0 K (Hartree): -384.648632
Internal energy at 298.15 K (Hartree): -384.640617
Enthalpy at 298.15 K (Hartree): -384.639673
Free energy at 298.15 K (Hartree): -384.680708
Heat capacity at 298.15 K (cal/mol K): 31.914
Atomization energy at 0 K (kcal/mol): -1761.8526267371
Atomization energy at 298.15 K (kcal/mol): -1771.933558822
Atomization enthalpy at 298.15 K (kcal/mol): -1781.41647483
Atomization free energy at 298.15 K (kcal/mol): -1646.0966690161