Molecule SMILES: CCC1OC1CC(C)=O
Rotational constants A, B, C (GHz): 4.01422, 0.71817, 0.66222
Dipole moment mu (Debye): 3.4287
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1772.4446
Zero-point vibrational energy (Hartree): 0.178943
Internal energy at 0 K (Hartree): -424.234454
Internal energy at 298.15 K (Hartree): -424.223874
Enthalpy at 298.15 K (Hartree): -424.22293
Free energy at 298.15 K (Hartree): -424.271816
Heat capacity at 298.15 K (cal/mol K): 36.959
Atomization energy at 0 K (kcal/mol): -1992.1001115441
Atomization energy at 298.15 K (kcal/mol): -2004.1250665111
Atomization enthalpy at 298.15 K (kcal/mol): -2015.979966539
Atomization free energy at 298.15 K (kcal/mol): -1852.663219181