Molecule SMILES: CC(CO)CC(C)(C)C
Rotational constants A, B, C (GHz): 2.50253, 0.86765, 0.77996
Dipole moment mu (Debye): 1.299
Isotropic polarizability alpha (Bohr^3): 92.29
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 1668.3891
Zero-point vibrational energy (Hartree): 0.248889
Internal energy at 0 K (Hartree): -390.700547
Internal energy at 298.15 K (Hartree): -390.688525
Enthalpy at 298.15 K (Hartree): -390.687581
Free energy at 298.15 K (Hartree): -390.737533
Heat capacity at 298.15 K (cal/mol K): 44.88
Atomization energy at 0 K (kcal/mol): -2420.225656902
Atomization energy at 298.15 K (kcal/mol): -2436.6776878641
Atomization enthalpy at 298.15 K (kcal/mol): -2452.090563922
Atomization free energy at 298.15 K (kcal/mol): -2240.695959511