Molecule SMILES: Cc1c(cncc1O)O
Rotational constants A, B, C (GHz): 2.29237, 1.8286, 1.02417
Dipole moment mu (Debye): 4.9357
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1098.1567
Zero-point vibrational energy (Hartree): 0.124532
Internal energy at 0 K (Hartree): -437.9469
Internal energy at 298.15 K (Hartree): -437.93853
Enthalpy at 298.15 K (Hartree): -437.937586
Free energy at 298.15 K (Hartree): -437.979665
Heat capacity at 298.15 K (cal/mol K): 31.48
Atomization energy at 0 K (kcal/mol): -1663.7384570421
Atomization energy at 298.15 K (kcal/mol): -1672.70681567
Atomization enthalpy at 298.15 K (kcal/mol): -1681.596735673
Atomization free energy at 298.15 K (kcal/mol): -1554.536203317