Molecule SMILES: CCC(O)C(OC)C=O
Rotational constants A, B, C (GHz): 2.20594, 1.079, 0.77184
Dipole moment mu (Debye): 2.5444
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1517.637
Zero-point vibrational energy (Hartree): 0.17793
Internal energy at 0 K (Hartree): -461.357444
Internal energy at 298.15 K (Hartree): -461.346068
Enthalpy at 298.15 K (Hartree): -461.345123
Free energy at 298.15 K (Hartree): -461.395173
Heat capacity at 298.15 K (cal/mol K): 38.935
Atomization energy at 0 K (kcal/mol): -1932.6015906911
Atomization energy at 298.15 K (kcal/mol): -1944.126420985
Atomization enthalpy at 298.15 K (kcal/mol): -1955.980693504
Atomization free energy at 298.15 K (kcal/mol): -1793.1389704591