Molecule SMILES: CC12CC3(C)C1C1C2N31
Rotational constants A, B, C (GHz): 3.12878, 1.74872, 1.43407
Dipole moment mu (Debye): 1.7504
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 992.092
Zero-point vibrational energy (Hartree): 0.171013
Internal energy at 0 K (Hartree): -365.940947
Internal energy at 298.15 K (Hartree): -365.933324
Enthalpy at 298.15 K (Hartree): -365.93238
Free energy at 298.15 K (Hartree): -365.972286
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1932.6693616631
Atomization energy at 298.15 K (kcal/mol): -1945.6619355081
Atomization enthalpy at 298.15 K (kcal/mol): -1956.923839531
Atomization free energy at 298.15 K (kcal/mol): -1796.3424039041