Molecule SMILES: CCC(C)C(O)C(C)=O
Rotational constants A, B, C (GHz): 2.10929, 1.08877, 0.94889
Dipole moment mu (Debye): 2.7269
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1429.4051
Zero-point vibrational energy (Hartree): 0.202213
Internal energy at 0 K (Hartree): -425.459268
Internal energy at 298.15 K (Hartree): -425.448035
Enthalpy at 298.15 K (Hartree): -425.447091
Free energy at 298.15 K (Hartree): -425.495899
Heat capacity at 298.15 K (cal/mol K): 40.443
Atomization energy at 0 K (kcal/mol): -2132.8302999561
Atomization energy at 298.15 K (kcal/mol): -2146.2225970341
Atomization enthalpy at 298.15 K (kcal/mol): -2159.263489072
Atomization free energy at 298.15 K (kcal/mol): -1979.5637367421