Molecule SMILES: CC(C)C(C)C(=O)CO
Rotational constants A, B, C (GHz): 2.66567, 0.95463, 0.83051
Dipole moment mu (Debye): 2.9531
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1515.6475
Zero-point vibrational energy (Hartree): 0.202273
Internal energy at 0 K (Hartree): -425.454406
Internal energy at 298.15 K (Hartree): -425.443185
Enthalpy at 298.15 K (Hartree): -425.44224
Free energy at 298.15 K (Hartree): -425.491364
Heat capacity at 298.15 K (cal/mol K): 40.444
Atomization energy at 0 K (kcal/mol): -2129.7793511981
Atomization energy at 298.15 K (kcal/mol): -2143.1791783841
Atomization enthalpy at 298.15 K (kcal/mol): -2156.2194429131
Atomization free energy at 298.15 K (kcal/mol): -1976.717983427