Molecule SMILES: CC12C3CC1C1(CC1)C23
Rotational constants A, B, C (GHz): 2.98857, 1.5197, 1.2769
Dipole moment mu (Debye): 0.5649
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0999
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1093.5019
Zero-point vibrational energy (Hartree): 0.183155
Internal energy at 0 K (Hartree): -349.893409
Internal energy at 298.15 K (Hartree): -349.885516
Enthalpy at 298.15 K (Hartree): -349.884572
Free energy at 298.15 K (Hartree): -349.925302
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -2051.4430101651
Atomization energy at 298.15 K (kcal/mol): -2065.1553368331
Atomization enthalpy at 298.15 K (kcal/mol): -2077.010236861
Atomization free energy at 298.15 K (kcal/mol): -1909.086318425