Molecule SMILES: CCOCC(=O)CC=O
Rotational constants A, B, C (GHz): 1.9084, 1.26669, 0.93022
Dipole moment mu (Debye): 1.9534
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1323.5505
Zero-point vibrational energy (Hartree): 0.155206
Internal energy at 0 K (Hartree): -460.174739
Internal energy at 298.15 K (Hartree): -460.164411
Enthalpy at 298.15 K (Hartree): -460.163467
Free energy at 298.15 K (Hartree): -460.211609
Heat capacity at 298.15 K (cal/mol K): 35.398
Atomization energy at 0 K (kcal/mol): -1818.2951787601
Atomization energy at 298.15 K (kcal/mol): -1828.700532998
Atomization enthalpy at 298.15 K (kcal/mol): -1839.3694410161
Atomization free energy at 298.15 K (kcal/mol): -1691.664490069