Molecule SMILES: C1C2C3NC3C3CN3C12
Rotational constants A, B, C (GHz): 2.35827, 2.30746, 1.51127
Dipole moment mu (Debye): 2.1185
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 921.8015
Zero-point vibrational energy (Hartree): 0.163102
Internal energy at 0 K (Hartree): -382.002495
Internal energy at 298.15 K (Hartree): -381.995884
Enthalpy at 298.15 K (Hartree): -381.99494
Free energy at 298.15 K (Hartree): -382.033027
Heat capacity at 298.15 K (cal/mol K): 28.461
Atomization energy at 0 K (kcal/mol): -1822.687114251
Atomization energy at 298.15 K (kcal/mol): -1835.4255469511
Atomization enthalpy at 298.15 K (kcal/mol): -1846.094454969
Atomization free energy at 298.15 K (kcal/mol): -1692.231130696