Molecule SMILES: CCC(CO)OC(C)=O
Rotational constants A, B, C (GHz): 1.83952, 1.19732, 0.90927
Dipole moment mu (Debye): 1.7125
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1420.303
Zero-point vibrational energy (Hartree): 0.179391
Internal energy at 0 K (Hartree): -461.406621
Internal energy at 298.15 K (Hartree): -461.395569
Enthalpy at 298.15 K (Hartree): -461.394624
Free energy at 298.15 K (Hartree): -461.444371
Heat capacity at 298.15 K (cal/mol K): 38.186
Atomization energy at 0 K (kcal/mol): -1963.4606007841
Atomization energy at 298.15 K (kcal/mol): -1975.1887439941
Atomization enthalpy at 298.15 K (kcal/mol): -1987.0430165131
Atomization free energy at 298.15 K (kcal/mol): -1824.011158241