Molecule SMILES: CCOC(CCO)C=O
Rotational constants A, B, C (GHz): 1.62325, 1.00063, 0.65146
Dipole moment mu (Debye): 2.8407
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1731.1164
Zero-point vibrational energy (Hartree): 0.178423
Internal energy at 0 K (Hartree): -461.358063
Internal energy at 298.15 K (Hartree): -461.346817
Enthalpy at 298.15 K (Hartree): -461.345872
Free energy at 298.15 K (Hartree): -461.396084
Heat capacity at 298.15 K (cal/mol K): 38.207
Atomization energy at 0 K (kcal/mol): -1932.9900187621
Atomization energy at 298.15 K (kcal/mol): -1944.596425226
Atomization enthalpy at 298.15 K (kcal/mol): -1956.450697745
Atomization free energy at 298.15 K (kcal/mol): -1793.7106311581