Molecule SMILES: CCOC1OCCC1=O
Rotational constants A, B, C (GHz): 2.77749, 1.10915, 0.90965
Dipole moment mu (Debye): 2.3809
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1349.8045
Zero-point vibrational energy (Hartree): 0.158014
Internal energy at 0 K (Hartree): -460.182015
Internal energy at 298.15 K (Hartree): -460.172762
Enthalpy at 298.15 K (Hartree): -460.171818
Free energy at 298.15 K (Hartree): -460.217331
Heat capacity at 298.15 K (cal/mol K): 32.782
Atomization energy at 0 K (kcal/mol): -1822.8609342441
Atomization energy at 298.15 K (kcal/mol): -1833.940860657
Atomization enthalpy at 298.15 K (kcal/mol): -1844.609768675
Atomization free energy at 298.15 K (kcal/mol): -1695.255096567