Molecule SMILES: CCC(C)CC(=O)CO
Rotational constants A, B, C (GHz): 4.35004, 0.64416, 0.62264
Dipole moment mu (Debye): 2.9299
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1897.5601
Zero-point vibrational energy (Hartree): 0.202499
Internal energy at 0 K (Hartree): -425.454895
Internal energy at 298.15 K (Hartree): -425.443699
Enthalpy at 298.15 K (Hartree): -425.442755
Free energy at 298.15 K (Hartree): -425.492395
Heat capacity at 298.15 K (cal/mol K): 39.822
Atomization energy at 0 K (kcal/mol): -2130.0862030991
Atomization energy at 298.15 K (kcal/mol): -2143.5017180101
Atomization enthalpy at 298.15 K (kcal/mol): -2156.542610048
Atomization free energy at 298.15 K (kcal/mol): -1977.3649452061