Molecule SMILES: c1(c(nno1)O)N
Rotational constants A, B, C (GHz): 3.77715, 3.6801, 1.86706
Dipole moment mu (Debye): 3.8743
Isotropic polarizability alpha (Bohr^3): 46.71
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 604.2693
Zero-point vibrational energy (Hartree): 0.066349
Internal energy at 0 K (Hartree): -392.601894
Internal energy at 298.15 K (Hartree): -392.59556
Enthalpy at 298.15 K (Hartree): -392.594616
Free energy at 298.15 K (Hartree): -392.631856
Heat capacity at 298.15 K (cal/mol K): 22.62
Atomization energy at 0 K (kcal/mol): -958.07446611
Atomization energy at 298.15 K (kcal/mol): -962.986606562
Atomization enthalpy at 298.15 K (kcal/mol): -968.319805553
Atomization free energy at 298.15 K (kcal/mol): -891.493251174