Molecule SMILES: OC1=CN=C(N1)OC=N
Rotational constants A, B, C (GHz): 6.83249, 0.85412, 0.75921
Dipole moment mu (Debye): 3.0175
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1391.6433
Zero-point vibrational energy (Hartree): 0.101397
Internal energy at 0 K (Hartree): -470.029814
Internal energy at 298.15 K (Hartree): -470.021459
Enthalpy at 298.15 K (Hartree): -470.020514
Free energy at 298.15 K (Hartree): -470.063968
Heat capacity at 298.15 K (cal/mol K): 29.532
Atomization energy at 0 K (kcal/mol): -1418.55939558
Atomization energy at 298.15 K (kcal/mol): -1425.758806337
Atomization enthalpy at 298.15 K (kcal/mol): -1433.462106821
Atomization free energy at 298.15 K (kcal/mol): -1322.98349979