Molecule SMILES: O=C1NC2=C(N1)N=NO2
Rotational constants A, B, C (GHz): 3.18956, 1.35984, 0.95436
Dipole moment mu (Debye): 1.6814
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0928
HOMO-LUMO gap (Hartree): 0.1363
Electronic spatial extent r2 (Bohr^2): 1082.2608
Zero-point vibrational energy (Hartree): 0.066523
Internal energy at 0 K (Hartree): -484.907079
Internal energy at 298.15 K (Hartree): -484.899633
Enthalpy at 298.15 K (Hartree): -484.898689
Free energy at 298.15 K (Hartree): -484.939397
Heat capacity at 298.15 K (cal/mol K): 26.607
Atomization energy at 0 K (kcal/mol): -1193.280527035
Atomization energy at 298.15 K (kcal/mol): -1198.384057732
Atomization enthalpy at 298.15 K (kcal/mol): -1204.30899771
Atomization free energy at 298.15 K (kcal/mol): -1116.30086046