Molecule SMILES: COC1=NC=NC(=N)O1
Rotational constants A, B, C (GHz): 4.02973, 1.26967, 0.97141
Dipole moment mu (Debye): 4.021
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1144.2903
Zero-point vibrational energy (Hartree): 0.102205
Internal energy at 0 K (Hartree): -470.041017
Internal energy at 298.15 K (Hartree): -470.033309
Enthalpy at 298.15 K (Hartree): -470.032365
Free energy at 298.15 K (Hartree): -470.073848
Heat capacity at 298.15 K (cal/mol K): 27.32
Atomization energy at 0 K (kcal/mol): -1425.589378907
Atomization energy at 298.15 K (kcal/mol): -1433.194787987
Atomization enthalpy at 298.15 K (kcal/mol): -1440.8987159801
Atomization free energy at 298.15 K (kcal/mol): -1329.18328871