Molecule SMILES: CC(CC(C)(C)C)C=O
Rotational constants A, B, C (GHz): 2.26621, 1.02561, 0.86657
Dipole moment mu (Debye): 2.6184
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1513.0739
Zero-point vibrational energy (Hartree): 0.224838
Internal energy at 0 K (Hartree): -389.517042
Internal energy at 298.15 K (Hartree): -389.505479
Enthalpy at 298.15 K (Hartree): -389.504535
Free energy at 298.15 K (Hartree): -389.55407
Heat capacity at 298.15 K (cal/mol K): 42.476
Atomization energy at 0 K (kcal/mol): -2305.4172377711
Atomization energy at 298.15 K (kcal/mol): -2320.3801898761
Atomization enthalpy at 298.15 K (kcal/mol): -2334.607073924
Atomization free energy at 298.15 K (kcal/mol): -2139.2848575301