Molecule SMILES: c1cncc2c1onn2
Rotational constants A, B, C (GHz): 4.13932, 1.70174, 1.20596
Dipole moment mu (Debye): 1.9525
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0807
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 905.8907
Zero-point vibrational energy (Hartree): 0.080548
Internal energy at 0 K (Hartree): -431.690173
Internal energy at 298.15 K (Hartree): -431.684379
Enthalpy at 298.15 K (Hartree): -431.683435
Free energy at 298.15 K (Hartree): -431.720273
Heat capacity at 298.15 K (cal/mol K): 22.672
Atomization energy at 0 K (kcal/mol): -1342.450083988
Atomization energy at 298.15 K (kcal/mol): -1349.480067315
Atomization enthalpy at 298.15 K (kcal/mol): -1355.998003298
Atomization free energy at 298.15 K (kcal/mol): -1257.957252156