Molecule SMILES: C1C2C3NC3C3(CC3)N12
Rotational constants A, B, C (GHz): 2.83188, 1.80574, 1.42248
Dipole moment mu (Debye): 2.1194
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 971.8637
Zero-point vibrational energy (Hartree): 0.161628
Internal energy at 0 K (Hartree): -382.002135
Internal energy at 298.15 K (Hartree): -381.995157
Enthalpy at 298.15 K (Hartree): -381.994212
Free energy at 298.15 K (Hartree): -382.033157
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1822.461211011
Atomization energy at 298.15 K (kcal/mol): -1834.9693479081
Atomization enthalpy at 298.15 K (kcal/mol): -1845.637628417
Atomization free energy at 298.15 K (kcal/mol): -1692.3127068661