Molecule SMILES: c1c(oc(=O)[nH]1)O
Rotational constants A, B, C (GHz): 6.9758, 2.31012, 1.73541
Dipole moment mu (Debye): 3.114
Isotropic polarizability alpha (Bohr^3): 44.36
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 638.5325
Zero-point vibrational energy (Hartree): 0.066802
Internal energy at 0 K (Hartree): -396.498209
Internal energy at 298.15 K (Hartree): -396.491977
Enthalpy at 298.15 K (Hartree): -396.491032
Free energy at 298.15 K (Hartree): -396.528328
Heat capacity at 298.15 K (cal/mol K): 21.918
Atomization energy at 0 K (kcal/mol): -1053.886305284
Atomization energy at 298.15 K (kcal/mol): -1058.863079163
Atomization enthalpy at 298.15 K (kcal/mol): -1064.195650645
Atomization free energy at 298.15 K (kcal/mol): -987.763799427