Molecule SMILES: CCOC(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.85687, 0.97151, 0.79424
Dipole moment mu (Debye): 2.6818
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1480.1657
Zero-point vibrational energy (Hartree): 0.155516
Internal energy at 0 K (Hartree): -460.133188
Internal energy at 298.15 K (Hartree): -460.123238
Enthalpy at 298.15 K (Hartree): -460.122294
Free energy at 298.15 K (Hartree): -460.169083
Heat capacity at 298.15 K (cal/mol K): 34.479
Atomization energy at 0 K (kcal/mol): -1792.2215523011
Atomization energy at 298.15 K (kcal/mol): -1802.864104941
Atomization enthalpy at 298.15 K (kcal/mol): -1813.533012959
Atomization free energy at 298.15 K (kcal/mol): -1664.9790423351