Molecule SMILES: c1(nc(no1)O)N
Rotational constants A, B, C (GHz): 7.72859, 2.25869, 1.74946
Dipole moment mu (Debye): 4.386
Isotropic polarizability alpha (Bohr^3): 44.51
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 640.5731
Zero-point vibrational energy (Hartree): 0.068317
Internal energy at 0 K (Hartree): -392.642251
Internal energy at 298.15 K (Hartree): -392.636486
Enthalpy at 298.15 K (Hartree): -392.635542
Free energy at 298.15 K (Hartree): -392.671509
Heat capacity at 298.15 K (cal/mol K): 21.411
Atomization energy at 0 K (kcal/mol): -983.398846823
Atomization energy at 298.15 K (kcal/mol): -988.668039896
Atomization enthalpy at 298.15 K (kcal/mol): -994.001238887
Atomization free energy at 298.15 K (kcal/mol): -916.375865551