Molecule SMILES: Cc1c(c(oc1O)N)O
Rotational constants A, B, C (GHz): 2.25295, 1.63099, 0.95666
Dipole moment mu (Debye): 1.4191
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.1789
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1173.1287
Zero-point vibrational energy (Hartree): 0.122323
Internal energy at 0 K (Hartree): -475.042862
Internal energy at 298.15 K (Hartree): -475.033157
Enthalpy at 298.15 K (Hartree): -475.032213
Free energy at 298.15 K (Hartree): -475.077038
Heat capacity at 298.15 K (cal/mol K): 34.858
Atomization energy at 0 K (kcal/mol): -1587.2796229371
Atomization energy at 298.15 K (kcal/mol): -1595.409629541
Atomization enthalpy at 298.15 K (kcal/mol): -1604.299549544
Atomization free energy at 298.15 K (kcal/mol): -1478.7067607391