Molecule SMILES: c1c(c([nH]n1)CO)O
Rotational constants A, B, C (GHz): 3.33432, 1.84219, 1.20935
Dipole moment mu (Debye): 2.4625
Isotropic polarizability alpha (Bohr^3): 60.1
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 929.6563
Zero-point vibrational energy (Hartree): 0.108251
Internal energy at 0 K (Hartree): -415.861201
Internal energy at 298.15 K (Hartree): -415.853448
Enthalpy at 298.15 K (Hartree): -415.852504
Free energy at 298.15 K (Hartree): -415.89369
Heat capacity at 298.15 K (cal/mol K): 27.602
Atomization energy at 0 K (kcal/mol): -1365.2054428551
Atomization energy at 298.15 K (kcal/mol): -1372.7826140301
Atomization enthalpy at 298.15 K (kcal/mol): -1380.487169532
Atomization free energy at 298.15 K (kcal/mol): -1271.334489018