Molecule SMILES: C1C2CCC3CC3CC12
Rotational constants A, B, C (GHz): 2.75768, 1.51647, 1.1334
Dipole moment mu (Debye): 0.2185
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1160.927
Zero-point vibrational energy (Hartree): 0.20965
Internal energy at 0 K (Hartree): -351.142847
Internal energy at 298.15 K (Hartree): -351.135117
Enthalpy at 298.15 K (Hartree): -351.134173
Free energy at 298.15 K (Hartree): -351.174597
Heat capacity at 298.15 K (cal/mol K): 32.573
Atomization energy at 0 K (kcal/mol): -2207.6249801931
Atomization energy at 298.15 K (kcal/mol): -2223.2166963161
Atomization enthalpy at 298.15 K (kcal/mol): -2236.257588354
Atomization free energy at 298.15 K (kcal/mol): -2051.8075928941