Molecule SMILES: CCC1C2CC(C)(C)C12
Rotational constants A, B, C (GHz): 3.14755, 1.06105, 0.95791
Dipole moment mu (Debye): 0.1391
Isotropic polarizability alpha (Bohr^3): 93.21
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1412.5374
Zero-point vibrational energy (Hartree): 0.228179
Internal energy at 0 K (Hartree): -352.33719
Internal energy at 298.15 K (Hartree): -352.327229
Enthalpy at 298.15 K (Hartree): -352.326285
Free energy at 298.15 K (Hartree): -352.371474
Heat capacity at 298.15 K (cal/mol K): 38.892
Atomization energy at 0 K (kcal/mol): -2329.2343418661
Atomization energy at 298.15 K (kcal/mol): -2345.2031908981
Atomization enthalpy at 298.15 K (kcal/mol): -2359.430074946
Atomization free energy at 298.15 K (kcal/mol): -2161.636100601