Molecule SMILES: N=C1OCC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.48641, 1.68335, 1.14344
Dipole moment mu (Debye): 3.6274
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 949.6326
Zero-point vibrational energy (Hartree): 0.078874
Internal energy at 0 K (Hartree): -468.773686
Internal energy at 298.15 K (Hartree): -468.76723
Enthalpy at 298.15 K (Hartree): -468.766286
Free energy at 298.15 K (Hartree): -468.804646
Heat capacity at 298.15 K (cal/mol K): 24.184
Atomization energy at 0 K (kcal/mol): -1258.179390342
Atomization energy at 298.15 K (kcal/mol): -1264.793335202
Atomization enthalpy at 298.15 K (kcal/mol): -1271.311271185
Atomization free energy at 298.15 K (kcal/mol): -1173.970192578