Molecule SMILES: CC12CC3=NCC1(C)N23
Rotational constants A, B, C (GHz): 2.45545, 2.16687, 1.33099
Dipole moment mu (Debye): 2.7311
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 989.612
Zero-point vibrational energy (Hartree): 0.158658
Internal energy at 0 K (Hartree): -381.981855
Internal energy at 298.15 K (Hartree): -381.973733
Enthalpy at 298.15 K (Hartree): -381.972788
Free energy at 298.15 K (Hartree): -382.014021
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1809.735328491
Atomization energy at 298.15 K (kcal/mol): -1821.525595092
Atomization enthalpy at 298.15 K (kcal/mol): -1832.193875601
Atomization free energy at 298.15 K (kcal/mol): -1680.3046946421