Molecule SMILES: CC1C2CCC11CCC21
Rotational constants A, B, C (GHz): 2.538, 1.67331, 1.48586
Dipole moment mu (Debye): 0.0978
Isotropic polarizability alpha (Bohr^3): 89.06
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1053.9865
Zero-point vibrational energy (Hartree): 0.208842
Internal energy at 0 K (Hartree): -351.112328
Internal energy at 298.15 K (Hartree): -351.104733
Enthalpy at 298.15 K (Hartree): -351.103788
Free energy at 298.15 K (Hartree): -351.143641
Heat capacity at 298.15 K (cal/mol K): 32.515
Atomization energy at 0 K (kcal/mol): -2188.474033022
Atomization energy at 298.15 K (kcal/mol): -2204.1504628601
Atomization enthalpy at 298.15 K (kcal/mol): -2217.190727389
Atomization free energy at 298.15 K (kcal/mol): -2032.3824242901