Molecule SMILES: CC1(C)C2CC11CCN21
Rotational constants A, B, C (GHz): 2.50491, 1.76467, 1.45985
Dipole moment mu (Debye): 1.3016
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1037.2619
Zero-point vibrational energy (Hartree): 0.193767
Internal energy at 0 K (Hartree): -367.071245
Internal energy at 298.15 K (Hartree): -367.063017
Enthalpy at 298.15 K (Hartree): -367.062073
Free energy at 298.15 K (Hartree): -367.103128
Heat capacity at 298.15 K (cal/mol K): 34.342
Atomization energy at 0 K (kcal/mol): -2014.089909431
Atomization energy at 298.15 K (kcal/mol): -2028.4799458191
Atomization enthalpy at 298.15 K (kcal/mol): -2040.927841852
Atomization free energy at 298.15 K (kcal/mol): -1864.7333547961