Molecule SMILES: CCC(C)OC=O
Rotational constants A, B, C (GHz): 3.53439, 1.78413, 1.27293
Dipole moment mu (Debye): 4.0656
Isotropic polarizability alpha (Bohr^3): 62.08
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 954.2536
Zero-point vibrational energy (Hartree): 0.145953
Internal energy at 0 K (Hartree): -346.890881
Internal energy at 298.15 K (Hartree): -346.882317
Enthalpy at 298.15 K (Hartree): -346.881372
Free energy at 298.15 K (Hartree): -346.924505
Heat capacity at 298.15 K (cal/mol K): 29.321
Atomization energy at 0 K (kcal/mol): -1584.543683697
Atomization energy at 298.15 K (kcal/mol): -1594.278230814
Atomization enthalpy at 298.15 K (kcal/mol): -1603.761774331
Atomization free energy at 298.15 K (kcal/mol): -1474.3863612741