Molecule SMILES: CN1C2C3NC3(C)C12
Rotational constants A, B, C (GHz): 3.45034, 2.11976, 1.67144
Dipole moment mu (Debye): 0.5237
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 839.8691
Zero-point vibrational energy (Hartree): 0.154289
Internal energy at 0 K (Hartree): -343.904086
Internal energy at 298.15 K (Hartree): -343.896685
Enthalpy at 298.15 K (Hartree): -343.895741
Free energy at 298.15 K (Hartree): -343.935209
Heat capacity at 298.15 K (cal/mol K): 28.894
Atomization energy at 0 K (kcal/mol): -1664.782632018
Atomization energy at 298.15 K (kcal/mol): -1676.136152355
Atomization enthalpy at 298.15 K (kcal/mol): -1686.212691877
Atomization free energy at 298.15 K (kcal/mol): -1543.824624687