Molecule SMILES: CN1C=NOC(=O)C1=N
Rotational constants A, B, C (GHz): 2.52841, 1.87788, 1.08484
Dipole moment mu (Debye): 4.7956
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1027.2324
Zero-point vibrational energy (Hartree): 0.101652
Internal energy at 0 K (Hartree): -470.006479
Internal energy at 298.15 K (Hartree): -469.998694
Enthalpy at 298.15 K (Hartree): -469.99775
Free energy at 298.15 K (Hartree): -470.03913
Heat capacity at 298.15 K (cal/mol K): 28.098
Atomization energy at 0 K (kcal/mol): -1403.916473065
Atomization energy at 298.15 K (kcal/mol): -1411.473563952
Atomization enthalpy at 298.15 K (kcal/mol): -1419.177491945
Atomization free energy at 298.15 K (kcal/mol): -1307.397431248