Molecule SMILES: c1c(c2cnoc2[nH]1)O
Rotational constants A, B, C (GHz): 3.48093, 1.60822, 1.10001
Dipole moment mu (Debye): 2.192
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 986.8418
Zero-point vibrational energy (Hartree): 0.090888
Internal energy at 0 K (Hartree): -452.734618
Internal energy at 298.15 K (Hartree): -452.727444
Enthalpy at 298.15 K (Hartree): -452.7265
Free energy at 298.15 K (Hartree): -452.766225
Heat capacity at 298.15 K (cal/mol K): 26.938
Atomization energy at 0 K (kcal/mol): -1382.2680400741
Atomization energy at 298.15 K (kcal/mol): -1389.320613725
Atomization enthalpy at 298.15 K (kcal/mol): -1396.431545713
Atomization free energy at 298.15 K (kcal/mol): -1292.087466666