Molecule SMILES: CNC=Nc1nnon1
Rotational constants A, B, C (GHz): 6.50132, 0.81443, 0.73639
Dipole moment mu (Debye): 6.5966
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1455.3131
Zero-point vibrational energy (Hartree): 0.10054
Internal energy at 0 K (Hartree): -466.135451
Internal energy at 298.15 K (Hartree): -466.127036
Enthalpy at 298.15 K (Hartree): -466.126092
Free energy at 298.15 K (Hartree): -466.169997
Heat capacity at 298.15 K (cal/mol K): 28.419
Atomization energy at 0 K (kcal/mol): -1323.972453974
Atomization energy at 298.15 K (kcal/mol): -1331.133586682
Atomization enthalpy at 298.15 K (kcal/mol): -1338.837514675
Atomization free energy at 298.15 K (kcal/mol): -1228.282351546