Molecule SMILES: c1c(n[nH]c1O)CCO
Rotational constants A, B, C (GHz): 5.13129, 0.7547, 0.69329
Dipole moment mu (Debye): 3.3823
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1572.7299
Zero-point vibrational energy (Hartree): 0.136374
Internal energy at 0 K (Hartree): -455.157477
Internal energy at 298.15 K (Hartree): -455.148342
Enthalpy at 298.15 K (Hartree): -455.147398
Free energy at 298.15 K (Hartree): -455.192327
Heat capacity at 298.15 K (cal/mol K): 32.768
Atomization energy at 0 K (kcal/mol): -1646.930628477
Atomization energy at 298.15 K (kcal/mol): -1656.3068679551
Atomization enthalpy at 298.15 K (kcal/mol): -1665.7897839631
Atomization free energy at 298.15 K (kcal/mol): -1532.043143212