Molecule SMILES: OC1=CC=COC1=N
Rotational constants A, B, C (GHz): 3.48555, 2.37602, 1.41289
Dipole moment mu (Debye): 2.3233
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 805.7419
Zero-point vibrational energy (Hartree): 0.09755
Internal energy at 0 K (Hartree): -398.639359
Internal energy at 298.15 K (Hartree): -398.633147
Enthalpy at 298.15 K (Hartree): -398.632202
Free energy at 298.15 K (Hartree): -398.669543
Heat capacity at 298.15 K (cal/mol K): 24.402
Atomization energy at 0 K (kcal/mol): -1374.9443825351
Atomization energy at 298.15 K (kcal/mol): -1382.600619844
Atomization enthalpy at 298.15 K (kcal/mol): -1389.711551832
Atomization free energy at 298.15 K (kcal/mol): -1286.620608258