Molecule SMILES: CC(C)C(C)C(O)C=O
Rotational constants A, B, C (GHz): 2.73167, 0.94054, 0.84932
Dipole moment mu (Debye): 2.1909
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1493.0148
Zero-point vibrational energy (Hartree): 0.202413
Internal energy at 0 K (Hartree): -425.443579
Internal energy at 298.15 K (Hartree): -425.43253
Enthalpy at 298.15 K (Hartree): -425.431586
Free energy at 298.15 K (Hartree): -425.480208
Heat capacity at 298.15 K (cal/mol K): 40.237
Atomization energy at 0 K (kcal/mol): -2122.9853112551
Atomization energy at 298.15 K (kcal/mol): -2136.4930699891
Atomization enthalpy at 298.15 K (kcal/mol): -2149.533962027
Atomization free energy at 298.15 K (kcal/mol): -1969.7174930231