Molecule SMILES: CC1CCC2CC2C=C1
Rotational constants A, B, C (GHz): 3.06395, 1.29788, 1.02899
Dipole moment mu (Debye): 0.3172
Isotropic polarizability alpha (Bohr^3): 91.13
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1256.2515
Zero-point vibrational energy (Hartree): 0.208025
Internal energy at 0 K (Hartree): -351.158667
Internal energy at 298.15 K (Hartree): -351.150239
Enthalpy at 298.15 K (Hartree): -351.149295
Free energy at 298.15 K (Hartree): -351.191113
Heat capacity at 298.15 K (cal/mol K): 34.379
Atomization energy at 0 K (kcal/mol): -2217.552172573
Atomization energy at 298.15 K (kcal/mol): -2232.7058874141
Atomization enthalpy at 298.15 K (kcal/mol): -2245.746779452
Atomization free energy at 298.15 K (kcal/mol): -2062.171531538