Molecule SMILES: c1c(oc(n1)O)CCO
Rotational constants A, B, C (GHz): 4.55432, 0.82279, 0.7278
Dipole moment mu (Debye): 1.2632
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1490.9107
Zero-point vibrational energy (Hartree): 0.124531
Internal energy at 0 K (Hartree): -475.054401
Internal energy at 298.15 K (Hartree): -475.045801
Enthalpy at 298.15 K (Hartree): -475.044857
Free energy at 298.15 K (Hartree): -475.08859
Heat capacity at 298.15 K (cal/mol K): 30.767
Atomization energy at 0 K (kcal/mol): -1594.520449288
Atomization energy at 298.15 K (kcal/mol): -1603.343853337
Atomization enthalpy at 298.15 K (kcal/mol): -1612.23377334
Atomization free energy at 298.15 K (kcal/mol): -1485.955744707