Molecule SMILES: CC(=N)Nc1ccco1
Rotational constants A, B, C (GHz): 4.78226, 1.00045, 0.85964
Dipole moment mu (Debye): 3.2162
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1333.279
Zero-point vibrational energy (Hartree): 0.136558
Internal energy at 0 K (Hartree): -418.041773
Internal energy at 298.15 K (Hartree): -418.033169
Enthalpy at 298.15 K (Hartree): -418.032225
Free energy at 298.15 K (Hartree): -418.076196
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -1711.001179904
Atomization energy at 298.15 K (kcal/mol): -1720.71125417
Atomization enthalpy at 298.15 K (kcal/mol): -1730.194170178
Atomization free energy at 298.15 K (kcal/mol): -1596.101771968