Molecule SMILES: CNCc1nc(no1)O
Rotational constants A, B, C (GHz): 4.69579, 0.86198, 0.74194
Dipole moment mu (Debye): 3.725
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1485.8642
Zero-point vibrational energy (Hartree): 0.12467
Internal energy at 0 K (Hartree): -471.195643
Internal energy at 298.15 K (Hartree): -471.187053
Enthalpy at 298.15 K (Hartree): -471.186109
Free energy at 298.15 K (Hartree): -471.230056
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -1522.2759656271
Atomization energy at 298.15 K (kcal/mol): -1531.105017257
Atomization enthalpy at 298.15 K (kcal/mol): -1539.99493726
Atomization free energy at 298.15 K (kcal/mol): -1413.491632896