Molecule SMILES: CC1C2CC3(C)C2C13C
Rotational constants A, B, C (GHz): 2.2607, 1.70201, 1.32105
Dipole moment mu (Debye): 0.3114
Isotropic polarizability alpha (Bohr^3): 89.66
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1125.6629
Zero-point vibrational energy (Hartree): 0.205036
Internal energy at 0 K (Hartree): -351.122707
Internal energy at 298.15 K (Hartree): -351.113509
Enthalpy at 298.15 K (Hartree): -351.112565
Free energy at 298.15 K (Hartree): -351.155767
Heat capacity at 298.15 K (cal/mol K): 36.265
Atomization energy at 0 K (kcal/mol): -2194.986948933
Atomization energy at 298.15 K (kcal/mol): -2209.6574818441
Atomization enthalpy at 298.15 K (kcal/mol): -2222.698373882
Atomization free energy at 298.15 K (kcal/mol): -2039.9915984241