Molecule SMILES: CCCOC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.40706, 0.79543, 0.68238
Dipole moment mu (Debye): 2.0563
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1680.6432
Zero-point vibrational energy (Hartree): 0.157023
Internal energy at 0 K (Hartree): -460.17376
Internal energy at 298.15 K (Hartree): -460.163853
Enthalpy at 298.15 K (Hartree): -460.162909
Free energy at 298.15 K (Hartree): -460.210333
Heat capacity at 298.15 K (cal/mol K): 33.946
Atomization energy at 0 K (kcal/mol): -1817.6808474491
Atomization energy at 298.15 K (kcal/mol): -1828.3503829761
Atomization enthalpy at 298.15 K (kcal/mol): -1839.0192909941
Atomization free energy at 298.15 K (kcal/mol): -1690.8637885851