Molecule SMILES: OC1=NC=C(N1)OC=N
Rotational constants A, B, C (GHz): 6.41875, 0.84572, 0.76568
Dipole moment mu (Debye): 2.0941
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1390.7542
Zero-point vibrational energy (Hartree): 0.101816
Internal energy at 0 K (Hartree): -470.031867
Internal energy at 298.15 K (Hartree): -470.023862
Enthalpy at 298.15 K (Hartree): -470.022918
Free energy at 298.15 K (Hartree): -470.06519
Heat capacity at 298.15 K (cal/mol K): 29.033
Atomization energy at 0 K (kcal/mol): -1419.847671557
Atomization energy at 298.15 K (kcal/mol): -1427.266710464
Atomization enthalpy at 298.15 K (kcal/mol): -1434.970638457
Atomization free energy at 298.15 K (kcal/mol): -1323.750315788