Molecule SMILES: O1C=NC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.95944, 2.07503, 1.3615
Dipole moment mu (Debye): 2.142
Isotropic polarizability alpha (Bohr^3): 58.02
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0966
HOMO-LUMO gap (Hartree): 0.148
Electronic spatial extent r2 (Bohr^2): 776.7583
Zero-point vibrational energy (Hartree): 0.049352
Internal energy at 0 K (Hartree): -429.532719
Internal energy at 298.15 K (Hartree): -429.526776
Enthalpy at 298.15 K (Hartree): -429.525832
Free energy at 298.15 K (Hartree): -429.563141
Heat capacity at 298.15 K (cal/mol K): 20.874
Atomization energy at 0 K (kcal/mol): -1011.161100001
Atomization energy at 298.15 K (kcal/mol): -1015.430671237
Atomization enthalpy at 298.15 K (kcal/mol): -1020.170246714
Atomization free energy at 298.15 K (kcal/mol): -949.112382572