Molecule SMILES: C1C2CC1C=CCCC2
Rotational constants A, B, C (GHz): 2.33143, 1.77406, 1.30042
Dipole moment mu (Debye): 0.3156
Isotropic polarizability alpha (Bohr^3): 89.85
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1092.3183
Zero-point vibrational energy (Hartree): 0.210126
Internal energy at 0 K (Hartree): -351.14187
Internal energy at 298.15 K (Hartree): -351.134125
Enthalpy at 298.15 K (Hartree): -351.133181
Free energy at 298.15 K (Hartree): -351.173565
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -2207.0119039
Atomization energy at 298.15 K (kcal/mol): -2222.5942073881
Atomization enthalpy at 298.15 K (kcal/mol): -2235.635099426
Atomization free energy at 298.15 K (kcal/mol): -2051.1600036061