Molecule SMILES: Cc1c([nH]c(c1O)N)C
Rotational constants A, B, C (GHz): 2.25175, 1.54757, 0.93236
Dipole moment mu (Debye): 0.8951
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.1716
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1258.367
Zero-point vibrational energy (Hartree): 0.157817
Internal energy at 0 K (Hartree): -419.245317
Internal energy at 298.15 K (Hartree): -419.234516
Enthalpy at 298.15 K (Hartree): -419.233572
Free energy at 298.15 K (Hartree): -419.281953
Heat capacity at 298.15 K (cal/mol K): 37.548
Atomization energy at 0 K (kcal/mol): -1838.3842518861
Atomization energy at 298.15 K (kcal/mol): -1848.492794367
Atomization enthalpy at 298.15 K (kcal/mol): -1859.161702385
Atomization free energy at 298.15 K (kcal/mol): -1711.502559595