Molecule SMILES: CCC(C)(C)C(O)C=O
Rotational constants A, B, C (GHz): 2.82322, 1.03024, 0.92985
Dipole moment mu (Debye): 2.2067
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1392.1832
Zero-point vibrational energy (Hartree): 0.20221
Internal energy at 0 K (Hartree): -425.444327
Internal energy at 298.15 K (Hartree): -425.433379
Enthalpy at 298.15 K (Hartree): -425.432435
Free energy at 298.15 K (Hartree): -425.479968
Heat capacity at 298.15 K (cal/mol K): 40.592
Atomization energy at 0 K (kcal/mol): -2123.4546879871
Atomization energy at 298.15 K (kcal/mol): -2137.0258251301
Atomization enthalpy at 298.15 K (kcal/mol): -2150.066717168
Atomization free energy at 298.15 K (kcal/mol): -1969.5668908631