Molecule SMILES: CC1CC2C=CCC12C
Rotational constants A, B, C (GHz): 2.00222, 1.6896, 1.53348
Dipole moment mu (Debye): 0.1584
Isotropic polarizability alpha (Bohr^3): 89.49
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1091.7765
Zero-point vibrational energy (Hartree): 0.206669
Internal energy at 0 K (Hartree): -351.167729
Internal energy at 298.15 K (Hartree): -351.159069
Enthalpy at 298.15 K (Hartree): -351.158125
Free energy at 298.15 K (Hartree): -351.200534
Heat capacity at 298.15 K (cal/mol K): 34.902
Atomization energy at 0 K (kcal/mol): -2223.2386591311
Atomization energy at 298.15 K (kcal/mol): -2238.2467918841
Atomization enthalpy at 298.15 K (kcal/mol): -2251.287683922
Atomization free energy at 298.15 K (kcal/mol): -2068.0832938271