Molecule SMILES: OC1=NNN=C1OC=N
Rotational constants A, B, C (GHz): 3.58641, 1.14584, 0.87546
Dipole moment mu (Debye): 3.663
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1216.9735
Zero-point vibrational energy (Hartree): 0.090022
Internal energy at 0 K (Hartree): -486.051093
Internal energy at 298.15 K (Hartree): -486.043052
Enthalpy at 298.15 K (Hartree): -486.042107
Free energy at 298.15 K (Hartree): -486.08455
Heat capacity at 298.15 K (cal/mol K): 28.196
Atomization energy at 0 K (kcal/mol): -1283.307988247
Atomization energy at 298.15 K (kcal/mol): -1289.815256577
Atomization enthalpy at 298.15 K (kcal/mol): -1296.925561056
Atomization free energy at 298.15 K (kcal/mol): -1193.672092651