Molecule SMILES: CC1=C(N)C=COC1=N
Rotational constants A, B, C (GHz): 2.31556, 1.84961, 1.03563
Dipole moment mu (Debye): 4.4294
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.1881
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1112.153
Zero-point vibrational energy (Hartree): 0.136858
Internal energy at 0 K (Hartree): -418.052091
Internal energy at 298.15 K (Hartree): -418.043597
Enthalpy at 298.15 K (Hartree): -418.042652
Free energy at 298.15 K (Hartree): -418.085166
Heat capacity at 298.15 K (cal/mol K): 32.432
Atomization energy at 0 K (kcal/mol): -1717.4758177661
Atomization energy at 298.15 K (kcal/mol): -1727.254918022
Atomization enthalpy at 298.15 K (kcal/mol): -1736.737206521
Atomization free energy at 298.15 K (kcal/mol): -1601.7305276981