Molecule SMILES: O=CCCOCC1CO1
Rotational constants A, B, C (GHz): 8.83974, 0.47426, 0.46738
Dipole moment mu (Debye): 3.0812
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 2256.7936
Zero-point vibrational energy (Hartree): 0.155827
Internal energy at 0 K (Hartree): -460.130105
Internal energy at 298.15 K (Hartree): -460.120033
Enthalpy at 298.15 K (Hartree): -460.119088
Free energy at 298.15 K (Hartree): -460.167581
Heat capacity at 298.15 K (cal/mol K): 33.649
Atomization energy at 0 K (kcal/mol): -1790.2869420541
Atomization energy at 298.15 K (kcal/mol): -1800.852938596
Atomization enthalpy at 298.15 K (kcal/mol): -1811.521219105
Atomization free energy at 298.15 K (kcal/mol): -1664.036523817