Molecule SMILES: OC1C=CC2NC12
Rotational constants A, B, C (GHz): 4.45824, 3.15609, 2.24655
Dipole moment mu (Debye): 2.5757
Isotropic polarizability alpha (Bohr^3): 57.15
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 603.1419
Zero-point vibrational energy (Hartree): 0.115766
Internal energy at 0 K (Hartree): -324.547436
Internal energy at 298.15 K (Hartree): -324.541793
Enthalpy at 298.15 K (Hartree): -324.540849
Free energy at 298.15 K (Hartree): -324.576601
Heat capacity at 298.15 K (cal/mol K): 22.416
Atomization energy at 0 K (kcal/mol): -1357.443156525
Atomization energy at 298.15 K (kcal/mol): -1366.344999199
Atomization enthalpy at 298.15 K (kcal/mol): -1374.05018221
Atomization free energy at 298.15 K (kcal/mol): -1264.492130882