Molecule SMILES: CC1CC2C(C)(C)C12C
Rotational constants A, B, C (GHz): 2.12689, 1.4655, 1.25899
Dipole moment mu (Debye): 0.217
Isotropic polarizability alpha (Bohr^3): 93.39
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1227.4028
Zero-point vibrational energy (Hartree): 0.227558
Internal energy at 0 K (Hartree): -352.340261
Internal energy at 298.15 K (Hartree): -352.329986
Enthalpy at 298.15 K (Hartree): -352.329041
Free energy at 298.15 K (Hartree): -352.374304
Heat capacity at 298.15 K (cal/mol K): 40.012
Atomization energy at 0 K (kcal/mol): -2331.161422005
Atomization energy at 298.15 K (kcal/mol): -2346.9332332111
Atomization enthalpy at 298.15 K (kcal/mol): -2361.15948975
Atomization free energy at 298.15 K (kcal/mol): -2163.4119510711