Molecule SMILES: C1CN1c2nc(on2)N
Rotational constants A, B, C (GHz): 5.20896, 1.0799, 0.93266
Dipole moment mu (Debye): 2.1961
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1211.1184
Zero-point vibrational energy (Hartree): 0.114283
Internal energy at 0 K (Hartree): -450.103571
Internal energy at 298.15 K (Hartree): -450.095927
Enthalpy at 298.15 K (Hartree): -450.094982
Free energy at 298.15 K (Hartree): -450.136087
Heat capacity at 298.15 K (cal/mol K): 28.514
Atomization energy at 0 K (kcal/mol): -1452.571638398
Atomization energy at 298.15 K (kcal/mol): -1461.105760798
Atomization enthalpy at 298.15 K (kcal/mol): -1469.402057287
Atomization free energy at 298.15 K (kcal/mol): -1349.230318733