Molecule SMILES: C1C2C3C4C=C1C2C34
Rotational constants A, B, C (GHz): 4.01795, 2.97061, 2.45047
Dipole moment mu (Debye): 1.3983
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 639.324
Zero-point vibrational energy (Hartree): 0.132961
Internal energy at 0 K (Hartree): -309.364012
Internal energy at 298.15 K (Hartree): -309.358906
Enthalpy at 298.15 K (Hartree): -309.357962
Free energy at 298.15 K (Hartree): -309.392647
Heat capacity at 298.15 K (cal/mol K): 22.811
Atomization energy at 0 K (kcal/mol): -1623.774918868
Atomization energy at 298.15 K (kcal/mol): -1634.79272189
Atomization enthalpy at 298.15 K (kcal/mol): -1643.683269402
Atomization free energy at 298.15 K (kcal/mol): -1515.2428447551