Molecule SMILES: NC1=COC(=N)C(=N)O1
Rotational constants A, B, C (GHz): 3.07864, 1.4967, 1.01255
Dipole moment mu (Debye): 4.167
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1090.5686
Zero-point vibrational energy (Hartree): 0.10119
Internal energy at 0 K (Hartree): -470.005144
Internal energy at 298.15 K (Hartree): -469.997083
Enthalpy at 298.15 K (Hartree): -469.996138
Free energy at 298.15 K (Hartree): -470.03888
Heat capacity at 298.15 K (cal/mol K): 29.394
Atomization energy at 0 K (kcal/mol): -1403.07874855
Atomization energy at 298.15 K (kcal/mol): -1410.462646953
Atomization enthalpy at 298.15 K (kcal/mol): -1418.165947437
Atomization free energy at 298.15 K (kcal/mol): -1307.240553998