Molecule SMILES: CC1=CC(N)=COC1=N
Rotational constants A, B, C (GHz): 2.99726, 1.38698, 0.9552
Dipole moment mu (Debye): 3.8068
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1198.4759
Zero-point vibrational energy (Hartree): 0.136855
Internal energy at 0 K (Hartree): -418.042463
Internal energy at 298.15 K (Hartree): -418.034034
Enthalpy at 298.15 K (Hartree): -418.033089
Free energy at 298.15 K (Hartree): -418.075184
Heat capacity at 298.15 K (cal/mol K): 32.306
Atomization energy at 0 K (kcal/mol): -1711.434161114
Atomization energy at 298.15 K (kcal/mol): -1721.2540494551
Atomization enthalpy at 298.15 K (kcal/mol): -1730.7363379541
Atomization free energy at 298.15 K (kcal/mol): -1595.46673286