Molecule SMILES: Cc1c(c(c(o1)N)O)O
Rotational constants A, B, C (GHz): 2.30704, 1.61138, 0.95929
Dipole moment mu (Debye): 1.9525
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1175.4841
Zero-point vibrational energy (Hartree): 0.1231
Internal energy at 0 K (Hartree): -475.044136
Internal energy at 298.15 K (Hartree): -475.034776
Enthalpy at 298.15 K (Hartree): -475.033832
Free energy at 298.15 K (Hartree): -475.077778
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -1588.0790694031
Atomization energy at 298.15 K (kcal/mol): -1596.425566612
Atomization enthalpy at 298.15 K (kcal/mol): -1605.315486615
Atomization free energy at 298.15 K (kcal/mol): -1479.171117399