Molecule SMILES: CCC1CC2CCC2=C1
Rotational constants A, B, C (GHz): 4.10915, 0.96722, 0.85357
Dipole moment mu (Debye): 0.3723
Isotropic polarizability alpha (Bohr^3): 93.78
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1460.2552
Zero-point vibrational energy (Hartree): 0.207027
Internal energy at 0 K (Hartree): -351.147935
Internal energy at 298.15 K (Hartree): -351.139198
Enthalpy at 298.15 K (Hartree): -351.138254
Free energy at 298.15 K (Hartree): -351.181355
Heat capacity at 298.15 K (cal/mol K): 34.329
Atomization energy at 0 K (kcal/mol): -2210.8177459851
Atomization energy at 298.15 K (kcal/mol): -2225.7775605451
Atomization enthalpy at 298.15 K (kcal/mol): -2238.818452583
Atomization free energy at 298.15 K (kcal/mol): -2056.0482987161