Molecule SMILES: CN1C=CC=C1OC=N
Rotational constants A, B, C (GHz): 3.32856, 1.17222, 0.89015
Dipole moment mu (Debye): 2.3043
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1275.3043
Zero-point vibrational energy (Hartree): 0.13624
Internal energy at 0 K (Hartree): -418.033068
Internal energy at 298.15 K (Hartree): -418.024247
Enthalpy at 298.15 K (Hartree): -418.023303
Free energy at 298.15 K (Hartree): -418.067911
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -1705.5387140591
Atomization energy at 298.15 K (kcal/mol): -1715.1126188721
Atomization enthalpy at 298.15 K (kcal/mol): -1724.59553488
Atomization free energy at 298.15 K (kcal/mol): -1590.902859903