Molecule SMILES: C1C=CC2C=CCCC12
Rotational constants A, B, C (GHz): 3.23775, 1.46531, 1.06851
Dipole moment mu (Debye): 0.357
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1153.0113
Zero-point vibrational energy (Hartree): 0.186056
Internal energy at 0 K (Hartree): -349.977718
Internal energy at 298.15 K (Hartree): -349.970402
Enthalpy at 298.15 K (Hartree): -349.969458
Free energy at 298.15 K (Hartree): -350.009164
Heat capacity at 298.15 K (cal/mol K): 30.49
Atomization energy at 0 K (kcal/mol): -2104.347666446
Atomization energy at 298.15 K (kcal/mol): -2118.4220658071
Atomization enthalpy at 298.15 K (kcal/mol): -2130.276965835
Atomization free energy at 298.15 K (kcal/mol): -1961.7104781831