Molecule SMILES: C1C=CC2=CCCCC12
Rotational constants A, B, C (GHz): 3.27354, 1.44718, 1.0575
Dipole moment mu (Debye): 0.359
Isotropic polarizability alpha (Bohr^3): 93.24
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1167.0651
Zero-point vibrational energy (Hartree): 0.1865
Internal energy at 0 K (Hartree): -349.997411
Internal energy at 298.15 K (Hartree): -349.990037
Enthalpy at 298.15 K (Hartree): -349.989093
Free energy at 298.15 K (Hartree): -350.028971
Heat capacity at 298.15 K (cal/mol K): 30.456
Atomization energy at 0 K (kcal/mol): -2116.705201183
Atomization energy at 298.15 K (kcal/mol): -2130.743205022
Atomization enthalpy at 298.15 K (kcal/mol): -2142.59810505
Atomization free energy at 298.15 K (kcal/mol): -1974.1395489461