Molecule SMILES: c1c([nH]cn1)O
Rotational constants A, B, C (GHz): 9.43187, 3.67479, 2.64447
Dipole moment mu (Debye): 2.938
Isotropic polarizability alpha (Bohr^3): 43.45
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 453.0651
Zero-point vibrational energy (Hartree): 0.075256
Internal energy at 0 K (Hartree): -301.377995
Internal energy at 298.15 K (Hartree): -301.372972
Enthalpy at 298.15 K (Hartree): -301.372028
Free energy at 298.15 K (Hartree): -301.40609
Heat capacity at 298.15 K (cal/mol K): 18.316
Atomization energy at 0 K (kcal/mol): -1006.703903574
Atomization energy at 298.15 K (kcal/mol): -1012.439335834
Atomization enthalpy at 298.15 K (kcal/mol): -1017.773162334
Atomization free energy at 298.15 K (kcal/mol): -941.956897445