Molecule SMILES: CCC(O)(CO)C(C)C
Rotational constants A, B, C (GHz): 1.88106, 1.34699, 1.03176
Dipole moment mu (Debye): 0.3611
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1354.7226
Zero-point vibrational energy (Hartree): 0.225858
Internal energy at 0 K (Hartree): -426.628543
Internal energy at 298.15 K (Hartree): -426.616763
Enthalpy at 298.15 K (Hartree): -426.615819
Free energy at 298.15 K (Hartree): -426.664999
Heat capacity at 298.15 K (cal/mol K): 43.762
Atomization energy at 0 K (kcal/mol): -2238.709266017
Atomization energy at 298.15 K (kcal/mol): -2253.53542116
Atomization enthalpy at 298.15 K (kcal/mol): -2267.762305208
Atomization free energy at 298.15 K (kcal/mol): -2071.961926956