Molecule SMILES: CCC12CC(C)(C1)C2
Rotational constants A, B, C (GHz): 4.79503, 1.28701, 1.24006
Dipole moment mu (Debye): 0.0175
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3754
Electronic spatial extent r2 (Bohr^2): 1119.1476
Zero-point vibrational energy (Hartree): 0.200188
Internal energy at 0 K (Hartree): -313.039774
Internal energy at 298.15 K (Hartree): -313.031296
Enthalpy at 298.15 K (Hartree): -313.030352
Free energy at 298.15 K (Hartree): -313.072311
Heat capacity at 298.15 K (cal/mol K): 33.022
Atomization energy at 0 K (kcal/mol): -2046.7937959841
Atomization energy at 298.15 K (kcal/mol): -2061.0269551221
Atomization enthalpy at 298.15 K (kcal/mol): -2073.475478664
Atomization free energy at 298.15 K (kcal/mol): -1900.5973766731