Molecule SMILES: CCOCC(O)C=O
Rotational constants A, B, C (GHz): 4.81424, 0.93169, 0.82053
Dipole moment mu (Debye): 2.6655
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1386.7689
Zero-point vibrational energy (Hartree): 0.150764
Internal energy at 0 K (Hartree): -422.074111
Internal energy at 298.15 K (Hartree): -422.064656
Enthalpy at 298.15 K (Hartree): -422.063712
Free energy at 298.15 K (Hartree): -422.109556
Heat capacity at 298.15 K (cal/mol K): 32.482
Atomization energy at 0 K (kcal/mol): -1658.9982540561
Atomization energy at 298.15 K (kcal/mol): -1669.062243398
Atomization enthalpy at 298.15 K (kcal/mol): -1679.13878292
Atomization free energy at 298.15 K (kcal/mol): -1540.6004834451