Molecule SMILES: COC1=NOC(=N)C=N1
Rotational constants A, B, C (GHz): 4.97545, 1.12436, 0.92244
Dipole moment mu (Debye): 1.6802
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.091
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1195.4655
Zero-point vibrational energy (Hartree): 0.100775
Internal energy at 0 K (Hartree): -469.970235
Internal energy at 298.15 K (Hartree): -469.962459
Enthalpy at 298.15 K (Hartree): -469.961515
Free energy at 298.15 K (Hartree): -470.002962
Heat capacity at 298.15 K (cal/mol K): 28.127
Atomization energy at 0 K (kcal/mol): -1381.1730368691
Atomization energy at 298.15 K (kcal/mol): -1388.735775337
Atomization enthalpy at 298.15 K (kcal/mol): -1396.43970333
Atomization free energy at 298.15 K (kcal/mol): -1284.701685736