Molecule SMILES: COC1=CN=CNC1=N
Rotational constants A, B, C (GHz): 2.68849, 1.57882, 1.00103
Dipole moment mu (Debye): 1.7029
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1134.2065
Zero-point vibrational energy (Hartree): 0.12671
Internal energy at 0 K (Hartree): -434.091526
Internal energy at 298.15 K (Hartree): -434.083743
Enthalpy at 298.15 K (Hartree): -434.082799
Free energy at 298.15 K (Hartree): -434.123891
Heat capacity at 298.15 K (cal/mol K): 29.432
Atomization energy at 0 K (kcal/mol): -1593.617463837
Atomization energy at 298.15 K (kcal/mol): -1602.9535427391
Atomization enthalpy at 298.15 K (kcal/mol): -1611.8434627421
Atomization free energy at 298.15 K (kcal/mol): -1483.804016346