Molecule SMILES: c1c([nH]c(n1)O)CCO
Rotational constants A, B, C (GHz): 4.75658, 0.77926, 0.70232
Dipole moment mu (Debye): 2.4794
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1551.4323
Zero-point vibrational energy (Hartree): 0.136861
Internal energy at 0 K (Hartree): -455.1823
Internal energy at 298.15 K (Hartree): -455.173388
Enthalpy at 298.15 K (Hartree): -455.172444
Free energy at 298.15 K (Hartree): -455.216656
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -1662.5072843841
Atomization energy at 298.15 K (kcal/mol): -1672.0234583691
Atomization enthalpy at 298.15 K (kcal/mol): -1681.506374377
Atomization free energy at 298.15 K (kcal/mol): -1547.309809673