Molecule SMILES: CC1=CCCC=CC=C1
Rotational constants A, B, C (GHz): 2.44151, 1.44107, 1.04581
Dipole moment mu (Debye): 0.2814
Isotropic polarizability alpha (Bohr^3): 95.9
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1234.5676
Zero-point vibrational energy (Hartree): 0.184146
Internal energy at 0 K (Hartree): -349.972985
Internal energy at 298.15 K (Hartree): -349.96443
Enthalpy at 298.15 K (Hartree): -349.963486
Free energy at 298.15 K (Hartree): -350.005839
Heat capacity at 298.15 K (cal/mol K): 33.526
Atomization energy at 0 K (kcal/mol): -2101.377666349
Atomization energy at 298.15 K (kcal/mol): -2114.6745820591
Atomization enthalpy at 298.15 K (kcal/mol): -2126.529482087
Atomization free energy at 298.15 K (kcal/mol): -1959.624010758