Molecule SMILES: CCC12CC1(C)CC2
Rotational constants A, B, C (GHz): 3.23282, 1.57307, 1.31418
Dipole moment mu (Debye): 0.3151
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1072.7199
Zero-point vibrational energy (Hartree): 0.199834
Internal energy at 0 K (Hartree): -313.057892
Internal energy at 298.15 K (Hartree): -313.049071
Enthalpy at 298.15 K (Hartree): -313.048127
Free energy at 298.15 K (Hartree): -313.090885
Heat capacity at 298.15 K (cal/mol K): 33.729
Atomization energy at 0 K (kcal/mol): -2058.163004046
Atomization energy at 298.15 K (kcal/mol): -2072.1809275971
Atomization enthalpy at 298.15 K (kcal/mol): -2084.629451139
Atomization free energy at 298.15 K (kcal/mol): -1912.2527288391