Molecule SMILES: c1cncc2c1onc2
Rotational constants A, B, C (GHz): 4.16024, 1.65959, 1.18634
Dipole moment mu (Debye): 0.8243
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 933.2147
Zero-point vibrational energy (Hartree): 0.093459
Internal energy at 0 K (Hartree): -415.649521
Internal energy at 298.15 K (Hartree): -415.643811
Enthalpy at 298.15 K (Hartree): -415.642867
Free energy at 298.15 K (Hartree): -415.679574
Heat capacity at 298.15 K (cal/mol K): 22.75
Atomization energy at 0 K (kcal/mol): -1465.544759464
Atomization energy at 298.15 K (kcal/mol): -1473.5166338
Atomization enthalpy at 298.15 K (kcal/mol): -1480.627565788
Atomization free energy at 298.15 K (kcal/mol): -1374.6450607421