Molecule SMILES: Cc1c(c(c[nH]1)O)NC
Rotational constants A, B, C (GHz): 1.92249, 1.78209, 0.99071
Dipole moment mu (Debye): 2.4065
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1215.2984
Zero-point vibrational energy (Hartree): 0.158847
Internal energy at 0 K (Hartree): -419.228733
Internal energy at 298.15 K (Hartree): -419.218707
Enthalpy at 298.15 K (Hartree): -419.217763
Free energy at 298.15 K (Hartree): -419.264098
Heat capacity at 298.15 K (cal/mol K): 36.17
Atomization energy at 0 K (kcal/mol): -1827.97764263
Atomization energy at 298.15 K (kcal/mol): -1838.572504586
Atomization enthalpy at 298.15 K (kcal/mol): -1849.241412604
Atomization free energy at 298.15 K (kcal/mol): -1700.2983864