Molecule SMILES: CCOCCC(O)CO
Rotational constants A, B, C (GHz): 6.08501, 0.4876, 0.46737
Dipole moment mu (Debye): 2.1704
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 2371.4411
Zero-point vibrational energy (Hartree): 0.203033
Internal energy at 0 K (Hartree): -462.551669
Internal energy at 298.15 K (Hartree): -462.540288
Enthalpy at 298.15 K (Hartree): -462.539344
Free energy at 298.15 K (Hartree): -462.589537
Heat capacity at 298.15 K (cal/mol K): 39.85
Atomization energy at 0 K (kcal/mol): -2054.1369063021
Atomization energy at 298.15 K (kcal/mol): -2067.4357045391
Atomization enthalpy at 298.15 K (kcal/mol): -2080.476596577
Atomization free energy at 298.15 K (kcal/mol): -1901.390548049