Molecule SMILES: OC1C=CN2C=NC=C12
Rotational constants A, B, C (GHz): 3.37665, 1.63396, 1.15919
Dipole moment mu (Debye): 3.3345
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 994.2046
Zero-point vibrational energy (Hartree): 0.115753
Internal energy at 0 K (Hartree): -416.83648
Internal energy at 298.15 K (Hartree): -416.829652
Enthalpy at 298.15 K (Hartree): -416.828708
Free energy at 298.15 K (Hartree): -416.867746
Heat capacity at 298.15 K (cal/mol K): 26.622
Atomization energy at 0 K (kcal/mol): -1582.520594681
Atomization energy at 298.15 K (kcal/mol): -1591.568019443
Atomization enthalpy at 298.15 K (kcal/mol): -1599.864943441
Atomization free energy at 298.15 K (kcal/mol): -1479.0111026041