Molecule SMILES: CC(=N)OC1=CC=CN1
Rotational constants A, B, C (GHz): 4.65596, 0.99302, 0.91957
Dipole moment mu (Debye): 2.463
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1300.4579
Zero-point vibrational energy (Hartree): 0.136431
Internal energy at 0 K (Hartree): -418.048972
Internal energy at 298.15 K (Hartree): -418.040456
Enthalpy at 298.15 K (Hartree): -418.039512
Free energy at 298.15 K (Hartree): -418.083069
Heat capacity at 298.15 K (cal/mol K): 31.387
Atomization energy at 0 K (kcal/mol): -1715.518617195
Atomization energy at 298.15 K (kcal/mol): -1725.283912253
Atomization enthalpy at 298.15 K (kcal/mol): -1734.766828261
Atomization free energy at 298.15 K (kcal/mol): -1600.414641325