Molecule SMILES: OC1=CNC=C1OC=N
Rotational constants A, B, C (GHz): 3.25054, 1.42306, 1.00983
Dipole moment mu (Debye): 2.6784
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1103.9219
Zero-point vibrational energy (Hartree): 0.113883
Internal energy at 0 K (Hartree): -453.969269
Internal energy at 298.15 K (Hartree): -453.961529
Enthalpy at 298.15 K (Hartree): -453.960585
Free energy at 298.15 K (Hartree): -454.001887
Heat capacity at 298.15 K (cal/mol K): 29.539
Atomization energy at 0 K (kcal/mol): -1529.171034519
Atomization energy at 298.15 K (kcal/mol): -1537.6455435641
Atomization enthalpy at 298.15 K (kcal/mol): -1545.942467562
Atomization free energy at 298.15 K (kcal/mol): -1426.2539109381