Molecule SMILES: Cc1c(c(oc1O)O)N
Rotational constants A, B, C (GHz): 2.26247, 1.62782, 0.9564
Dipole moment mu (Debye): 0.7302
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.1703
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1170.1116
Zero-point vibrational energy (Hartree): 0.12243
Internal energy at 0 K (Hartree): -475.042826
Internal energy at 298.15 K (Hartree): -475.033094
Enthalpy at 298.15 K (Hartree): -475.03215
Free energy at 298.15 K (Hartree): -475.077197
Heat capacity at 298.15 K (cal/mol K): 34.703
Atomization energy at 0 K (kcal/mol): -1587.2570326131
Atomization energy at 298.15 K (kcal/mol): -1595.370096474
Atomization enthalpy at 298.15 K (kcal/mol): -1604.2600164771
Atomization free energy at 298.15 K (kcal/mol): -1478.80653467