Molecule SMILES: OC1=NC(=N)C=NO1
Rotational constants A, B, C (GHz): 4.04965, 2.05713, 1.36417
Dipole moment mu (Debye): 2.4215
Isotropic polarizability alpha (Bohr^3): 57.26
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 803.786
Zero-point vibrational energy (Hartree): 0.073158
Internal energy at 0 K (Hartree): -430.705592
Internal energy at 298.15 K (Hartree): -430.699369
Enthalpy at 298.15 K (Hartree): -430.698425
Free energy at 298.15 K (Hartree): -430.736191
Heat capacity at 298.15 K (cal/mol K): 22.969
Atomization energy at 0 K (kcal/mol): -1119.297843444
Atomization energy at 298.15 K (kcal/mol): -1125.168817648
Atomization enthalpy at 298.15 K (kcal/mol): -1131.094385135
Atomization free energy at 298.15 K (kcal/mol): -1043.989233336