Molecule SMILES: CCOC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.57586, 1.34092, 1.0567
Dipole moment mu (Debye): 1.9937
Isotropic polarizability alpha (Bohr^3): 62.31
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1123.1215
Zero-point vibrational energy (Hartree): 0.128689
Internal energy at 0 K (Hartree): -420.885299
Internal energy at 298.15 K (Hartree): -420.8768
Enthalpy at 298.15 K (Hartree): -420.875856
Free energy at 298.15 K (Hartree): -420.919458
Heat capacity at 298.15 K (cal/mol K): 29.034
Atomization energy at 0 K (kcal/mol): -1540.859644662
Atomization energy at 298.15 K (kcal/mol): -1549.74642712
Atomization enthalpy at 298.15 K (kcal/mol): -1558.636974632
Atomization free energy at 298.15 K (kcal/mol): -1435.025859249