Molecule SMILES: CCCOC(=O)CCO
Rotational constants A, B, C (GHz): 6.3521, 0.52993, 0.49663
Dipole moment mu (Debye): 0.7011
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 2229.6941
Zero-point vibrational energy (Hartree): 0.179651
Internal energy at 0 K (Hartree): -461.40071
Internal energy at 298.15 K (Hartree): -461.389509
Enthalpy at 298.15 K (Hartree): -461.388565
Free energy at 298.15 K (Hartree): -461.439129
Heat capacity at 298.15 K (cal/mol K): 37.769
Atomization energy at 0 K (kcal/mol): -1959.7513950851
Atomization energy at 298.15 K (kcal/mol): -1971.386039454
Atomization enthalpy at 298.15 K (kcal/mol): -1983.240939482
Atomization free energy at 298.15 K (kcal/mol): -1820.7217560631