Molecule SMILES: CCOC(=O)CC=O
Rotational constants A, B, C (GHz): 5.4826, 0.89144, 0.81287
Dipole moment mu (Debye): 3.1483
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1388.3464
Zero-point vibrational energy (Hartree): 0.127314
Internal energy at 0 K (Hartree): -420.924011
Internal energy at 298.15 K (Hartree): -420.914858
Enthalpy at 298.15 K (Hartree): -420.913914
Free energy at 298.15 K (Hartree): -420.959673
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1565.1517730701
Atomization energy at 298.15 K (kcal/mol): -1573.628164642
Atomization enthalpy at 298.15 K (kcal/mol): -1582.518712154
Atomization free energy at 298.15 K (kcal/mol): -1460.261133684