Molecule SMILES: CCOCC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.70342, 0.96113, 0.80344
Dipole moment mu (Debye): 2.5277
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1492.4089
Zero-point vibrational energy (Hartree): 0.155421
Internal energy at 0 K (Hartree): -460.138078
Internal energy at 298.15 K (Hartree): -460.12804
Enthalpy at 298.15 K (Hartree): -460.127095
Free energy at 298.15 K (Hartree): -460.174315
Heat capacity at 298.15 K (cal/mol K): 34.649
Atomization energy at 0 K (kcal/mol): -1795.2900713111
Atomization energy at 298.15 K (kcal/mol): -1805.8774031591
Atomization enthalpy at 298.15 K (kcal/mol): -1816.545683668
Atomization free energy at 298.15 K (kcal/mol): -1668.2621694231