Molecule SMILES: CCOCC(O)C(C)O
Rotational constants A, B, C (GHz): 4.19167, 0.66394, 0.64075
Dipole moment mu (Debye): 2.3322
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1878.1719
Zero-point vibrational energy (Hartree): 0.203086
Internal energy at 0 K (Hartree): -462.5606
Internal energy at 298.15 K (Hartree): -462.549423
Enthalpy at 298.15 K (Hartree): -462.548479
Free energy at 298.15 K (Hartree): -462.597524
Heat capacity at 298.15 K (cal/mol K): 40.198
Atomization energy at 0 K (kcal/mol): -2059.7411891811
Atomization energy at 298.15 K (kcal/mol): -2073.1679992541
Atomization enthalpy at 298.15 K (kcal/mol): -2086.208891292
Atomization free energy at 298.15 K (kcal/mol): -1906.4024624321