Molecule SMILES: c1c(c(=NO)cn[nH]1)N
Rotational constants A, B, C (GHz): 2.5532, 1.60115, 0.9849
Dipole moment mu (Debye): 3.3343
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.1706
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 1115.1923
Zero-point vibrational energy (Hartree): 0.114613
Internal energy at 0 K (Hartree): -450.08668
Internal energy at 298.15 K (Hartree): -450.078628
Enthalpy at 298.15 K (Hartree): -450.077684
Free energy at 298.15 K (Hartree): -450.118874
Heat capacity at 298.15 K (cal/mol K): 31.125
Atomization energy at 0 K (kcal/mol): -1441.972383879
Atomization energy at 298.15 K (kcal/mol): -1450.250482607
Atomization enthalpy at 298.15 K (kcal/mol): -1458.547406605
Atomization free energy at 298.15 K (kcal/mol): -1338.429006316