Molecule SMILES: OC1=NC=NC(=N)O1
Rotational constants A, B, C (GHz): 4.1522, 2.11893, 1.40297
Dipole moment mu (Debye): 3.3327
Isotropic polarizability alpha (Bohr^3): 56.49
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 786.7154
Zero-point vibrational energy (Hartree): 0.074431
Internal energy at 0 K (Hartree): -430.762817
Internal energy at 298.15 K (Hartree): -430.756789
Enthalpy at 298.15 K (Hartree): -430.755845
Free energy at 298.15 K (Hartree): -430.793321
Heat capacity at 298.15 K (cal/mol K): 22.121
Atomization energy at 0 K (kcal/mol): -1155.207045969
Atomization energy at 298.15 K (kcal/mol): -1161.200384428
Atomization enthalpy at 298.15 K (kcal/mol): -1167.125951915
Atomization free energy at 298.15 K (kcal/mol): -1079.838822506