Molecule SMILES: C1C=CC2NC3C1OC23
Rotational constants A, B, C (GHz): 2.49014, 2.23804, 1.79142
Dipole moment mu (Debye): 1.5444
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 857.5656
Zero-point vibrational energy (Hartree): 0.151202
Internal energy at 0 K (Hartree): -401.899884
Internal energy at 298.15 K (Hartree): -401.893565
Enthalpy at 298.15 K (Hartree): -401.892621
Free energy at 298.15 K (Hartree): -401.930137
Heat capacity at 298.15 K (cal/mol K): 27.049
Atomization energy at 0 K (kcal/mol): -1770.568726747
Atomization energy at 298.15 K (kcal/mol): -1782.6018393311
Atomization enthalpy at 298.15 K (kcal/mol): -1792.677751344
Atomization free energy at 298.15 K (kcal/mol): -1646.675232314