Molecule SMILES: CC1C2CC3(CCC3)C12
Rotational constants A, B, C (GHz): 3.16686, 1.28833, 1.12611
Dipole moment mu (Debye): 0.1806
Isotropic polarizability alpha (Bohr^3): 89.48
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1209.7072
Zero-point vibrational energy (Hartree): 0.206788
Internal energy at 0 K (Hartree): -351.117576
Internal energy at 298.15 K (Hartree): -351.109072
Enthalpy at 298.15 K (Hartree): -351.108127
Free energy at 298.15 K (Hartree): -351.150382
Heat capacity at 298.15 K (cal/mol K): 34.161
Atomization energy at 0 K (kcal/mol): -2191.767200254
Atomization energy at 298.15 K (kcal/mol): -2206.8732244111
Atomization enthalpy at 298.15 K (kcal/mol): -2219.91348894
Atomization free energy at 298.15 K (kcal/mol): -2036.612462459