Molecule SMILES: OC1=NOC(=N1)C1CN1
Rotational constants A, B, C (GHz): 5.87059, 1.00386, 0.91319
Dipole moment mu (Debye): 2.3017
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1216.4463
Zero-point vibrational energy (Hartree): 0.102579
Internal energy at 0 K (Hartree): -469.979514
Internal energy at 298.15 K (Hartree): -469.972199
Enthalpy at 298.15 K (Hartree): -469.971255
Free energy at 298.15 K (Hartree): -470.011915
Heat capacity at 298.15 K (cal/mol K): 26.892
Atomization energy at 0 K (kcal/mol): -1386.99569288
Atomization energy at 298.15 K (kcal/mol): -1394.847712997
Atomization enthalpy at 298.15 K (kcal/mol): -1402.55164099
Atomization free energy at 298.15 K (kcal/mol): -1290.319773813