Molecule SMILES: Cc1c(c([nH]c1N)C)O
Rotational constants A, B, C (GHz): 2.27223, 1.53885, 0.9327
Dipole moment mu (Debye): 1.8169
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.1708
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1258.3068
Zero-point vibrational energy (Hartree): 0.157668
Internal energy at 0 K (Hartree): -419.246273
Internal energy at 298.15 K (Hartree): -419.235428
Enthalpy at 298.15 K (Hartree): -419.234484
Free energy at 298.15 K (Hartree): -419.282786
Heat capacity at 298.15 K (cal/mol K): 37.643
Atomization energy at 0 K (kcal/mol): -1838.98415049
Atomization energy at 298.15 K (kcal/mol): -1849.065082575
Atomization enthalpy at 298.15 K (kcal/mol): -1859.733990593
Atomization free energy at 298.15 K (kcal/mol): -1712.025274592