Molecule SMILES: C1CC2=CCCC=CC12
Rotational constants A, B, C (GHz): 2.85024, 1.52753, 1.06979
Dipole moment mu (Debye): 0.0896
Isotropic polarizability alpha (Bohr^3): 90.64
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1169.6089
Zero-point vibrational energy (Hartree): 0.185024
Internal energy at 0 K (Hartree): -349.955729
Internal energy at 298.15 K (Hartree): -349.947963
Enthalpy at 298.15 K (Hartree): -349.947019
Free energy at 298.15 K (Hartree): -349.987731
Heat capacity at 298.15 K (cal/mol K): 31.539
Atomization energy at 0 K (kcal/mol): -2090.5493710451
Atomization energy at 298.15 K (kcal/mol): -2104.3413913561
Atomization enthalpy at 298.15 K (kcal/mol): -2116.196291384
Atomization free energy at 298.15 K (kcal/mol): -1948.2610777861