Molecule SMILES: CN1C=NC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.35423, 1.49403, 1.04034
Dipole moment mu (Debye): 5.1981
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1066.2587
Zero-point vibrational energy (Hartree): 0.102236
Internal energy at 0 K (Hartree): -470.068671
Internal energy at 298.15 K (Hartree): -470.060965
Enthalpy at 298.15 K (Hartree): -470.060021
Free energy at 298.15 K (Hartree): -470.101418
Heat capacity at 298.15 K (cal/mol K): 27.707
Atomization energy at 0 K (kcal/mol): -1442.942512793
Atomization energy at 298.15 K (kcal/mol): -1450.549176891
Atomization enthalpy at 298.15 K (kcal/mol): -1458.253104884
Atomization free energy at 298.15 K (kcal/mol): -1346.48371184