Molecule SMILES: CCOc1c(cco1)O
Rotational constants A, B, C (GHz): 3.15776, 1.10922, 0.85476
Dipole moment mu (Debye): 1.7775
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1343.551
Zero-point vibrational energy (Hartree): 0.134856
Internal energy at 0 K (Hartree): -458.975795
Internal energy at 298.15 K (Hartree): -458.966894
Enthalpy at 298.15 K (Hartree): -458.96595
Free energy at 298.15 K (Hartree): -459.010228
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -1693.7986481781
Atomization energy at 298.15 K (kcal/mol): -1703.322352271
Atomization enthalpy at 298.15 K (kcal/mol): -1712.805268279
Atomization free energy at 298.15 K (kcal/mol): -1579.0096818261