Molecule SMILES: OC1=NC(=N)N=CO1
Rotational constants A, B, C (GHz): 4.26462, 2.03656, 1.37834
Dipole moment mu (Debye): 5.8079
Isotropic polarizability alpha (Bohr^3): 56.15
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 797.543
Zero-point vibrational energy (Hartree): 0.074002
Internal energy at 0 K (Hartree): -430.750178
Internal energy at 298.15 K (Hartree): -430.744028
Enthalpy at 298.15 K (Hartree): -430.743084
Free energy at 298.15 K (Hartree): -430.780795
Heat capacity at 298.15 K (cal/mol K): 22.611
Atomization energy at 0 K (kcal/mol): -1147.275959718
Atomization energy at 298.15 K (kcal/mol): -1153.192742079
Atomization enthalpy at 298.15 K (kcal/mol): -1159.118309566
Atomization free energy at 298.15 K (kcal/mol): -1071.978644772