Molecule SMILES: c1c[nH]cc1O
Rotational constants A, B, C (GHz): 8.97547, 3.51643, 2.52657
Dipole moment mu (Debye): 1.6811
Isotropic polarizability alpha (Bohr^3): 47.51
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 480.4033
Zero-point vibrational energy (Hartree): 0.086407
Internal energy at 0 K (Hartree): -285.316421
Internal energy at 298.15 K (Hartree): -285.311084
Enthalpy at 298.15 K (Hartree): -285.31014
Free energy at 298.15 K (Hartree): -285.344731
Heat capacity at 298.15 K (cal/mol K): 19.995
Atomization energy at 0 K (kcal/mol): -1116.669835752
Atomization energy at 298.15 K (kcal/mol): -1123.097410439
Atomization enthalpy at 298.15 K (kcal/mol): -1129.024232944
Atomization free energy at 298.15 K (kcal/mol): -1045.680370091