Molecule SMILES: C1C=CC2CCCC=C12
Rotational constants A, B, C (GHz): 3.26007, 1.45102, 1.0646
Dipole moment mu (Debye): 0.1215
Isotropic polarizability alpha (Bohr^3): 89.83
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1164.3302
Zero-point vibrational energy (Hartree): 0.18612
Internal energy at 0 K (Hartree): -349.989988
Internal energy at 298.15 K (Hartree): -349.982579
Enthalpy at 298.15 K (Hartree): -349.981635
Free energy at 298.15 K (Hartree): -350.021582
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -2112.047201876
Atomization energy at 298.15 K (kcal/mol): -2126.0632429001
Atomization enthalpy at 298.15 K (kcal/mol): -2137.918142928
Atomization free energy at 298.15 K (kcal/mol): -1969.5028849451