Molecule SMILES: CCC(C)OC(C)=O
Rotational constants A, B, C (GHz): 2.87305, 1.35169, 1.086
Dipole moment mu (Debye): 1.8819
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1195.7404
Zero-point vibrational energy (Hartree): 0.173982
Internal energy at 0 K (Hartree): -386.197093
Internal energy at 298.15 K (Hartree): -386.186999
Enthalpy at 298.15 K (Hartree): -386.186055
Free energy at 298.15 K (Hartree): -386.232932
Heat capacity at 298.15 K (cal/mol K): 34.93
Atomization energy at 0 K (kcal/mol): -1872.5037987431
Atomization energy at 298.15 K (kcal/mol): -1883.9445428311
Atomization enthalpy at 298.15 K (kcal/mol): -1895.207074363
Atomization free energy at 298.15 K (kcal/mol): -1741.238328578