Molecule SMILES: CCN=c1cccco1
Rotational constants A, B, C (GHz): 3.98238, 1.08588, 0.91785
Dipole moment mu (Debye): 2.6446
Isotropic polarizability alpha (Bohr^3): 86.89
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1302.3952
Zero-point vibrational energy (Hartree): 0.148447
Internal energy at 0 K (Hartree): -401.981193
Internal energy at 298.15 K (Hartree): -401.972854
Enthalpy at 298.15 K (Hartree): -401.97191
Free energy at 298.15 K (Hartree): -402.014878
Heat capacity at 298.15 K (cal/mol K): 31.07
Atomization energy at 0 K (kcal/mol): -1821.590856028
Atomization energy at 298.15 K (kcal/mol): -1832.356400432
Atomization enthalpy at 298.15 K (kcal/mol): -1842.432312445
Atomization free energy at 298.15 K (kcal/mol): -1699.850972483