Molecule SMILES: COC1=CON=NC1=N
Rotational constants A, B, C (GHz): 2.76668, 1.55433, 1.00158
Dipole moment mu (Debye): 3.5366
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 1102.8042
Zero-point vibrational energy (Hartree): 0.099685
Internal energy at 0 K (Hartree): -469.934569
Internal energy at 298.15 K (Hartree): -469.926672
Enthalpy at 298.15 K (Hartree): -469.925728
Free energy at 298.15 K (Hartree): -469.967375
Heat capacity at 298.15 K (cal/mol K): 28.846
Atomization energy at 0 K (kcal/mol): -1358.7923008751
Atomization energy at 298.15 K (kcal/mol): -1366.279110754
Atomization enthalpy at 298.15 K (kcal/mol): -1373.983038747
Atomization free energy at 298.15 K (kcal/mol): -1262.370522953