Molecule SMILES: NC1=NC(=O)N=NO1
Rotational constants A, B, C (GHz): 2.33213, 1.32128, 0.87804
Dipole moment mu (Debye): 3.7752
Isotropic polarizability alpha (Bohr^3): 49.41
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1178.1274
Zero-point vibrational energy (Hartree): 0.055868
Internal energy at 0 K (Hartree): -446.88987
Internal energy at 298.15 K (Hartree): -446.879535
Enthalpy at 298.15 K (Hartree): -446.878591
Free energy at 298.15 K (Hartree): -446.930971
Heat capacity at 298.15 K (cal/mol K): 28.99
Atomization energy at 0 K (kcal/mol): -1086.329775602
Atomization energy at 298.15 K (kcal/mol): -1088.731252545
Atomization enthalpy at 298.15 K (kcal/mol): -1094.063824027
Atomization free energy at 298.15 K (kcal/mol): -1023.988638979