Molecule SMILES: NC1=C(N)OC(=N)O1
Rotational constants A, B, C (GHz): 3.58365, 1.95484, 1.27636
Dipole moment mu (Debye): 4.2697
Isotropic polarizability alpha (Bohr^3): 58.62
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 885.391
Zero-point vibrational energy (Hartree): 0.096587
Internal energy at 0 K (Hartree): -431.92851
Internal energy at 298.15 K (Hartree): -431.921244
Enthalpy at 298.15 K (Hartree): -431.9203
Free energy at 298.15 K (Hartree): -431.959721
Heat capacity at 298.15 K (cal/mol K): 27.376
Atomization energy at 0 K (kcal/mol): -1258.838274792
Atomization energy at 298.15 K (kcal/mol): -1265.831862597
Atomization enthalpy at 298.15 K (kcal/mol): -1272.943422094
Atomization free energy at 298.15 K (kcal/mol): -1170.54273842