Molecule SMILES: OC12C3C=CN(C13)C2=N
Rotational constants A, B, C (GHz): 2.68653, 2.09743, 1.46213
Dipole moment mu (Debye): 1.6232
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 882.2411
Zero-point vibrational energy (Hartree): 0.113297
Internal energy at 0 K (Hartree): -416.749076
Internal energy at 298.15 K (Hartree): -416.742191
Enthalpy at 298.15 K (Hartree): -416.741246
Free energy at 298.15 K (Hartree): -416.780031
Heat capacity at 298.15 K (cal/mol K): 27.846
Atomization energy at 0 K (kcal/mol): -1527.673798045
Atomization energy at 298.15 K (kcal/mol): -1536.6854547941
Atomization enthalpy at 298.15 K (kcal/mol): -1544.981751283
Atomization free energy at 298.15 K (kcal/mol): -1423.9691506691