Molecule SMILES: COCC(CCO)C=O
Rotational constants A, B, C (GHz): 2.81653, 0.74272, 0.61375
Dipole moment mu (Debye): 2.3156
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1822.8516
Zero-point vibrational energy (Hartree): 0.178688
Internal energy at 0 K (Hartree): -461.351383
Internal energy at 298.15 K (Hartree): -461.340065
Enthalpy at 298.15 K (Hartree): -461.339121
Free energy at 298.15 K (Hartree): -461.3894
Heat capacity at 298.15 K (cal/mol K): 37.962
Atomization energy at 0 K (kcal/mol): -1928.7982586421
Atomization energy at 298.15 K (kcal/mol): -1940.3594844581
Atomization enthalpy at 298.15 K (kcal/mol): -1952.214384486
Atomization free energy at 298.15 K (kcal/mol): -1789.5163610021