Molecule SMILES: CC(C)COC(C)C=O
Rotational constants A, B, C (GHz): 3.64509, 0.69601, 0.60622
Dipole moment mu (Debye): 2.7857
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1882.1848
Zero-point vibrational energy (Hartree): 0.201219
Internal energy at 0 K (Hartree): -425.439061
Internal energy at 298.15 K (Hartree): -425.427599
Enthalpy at 298.15 K (Hartree): -425.426654
Free energy at 298.15 K (Hartree): -425.476877
Heat capacity at 298.15 K (cal/mol K): 40.064
Atomization energy at 0 K (kcal/mol): -2120.1502255931
Atomization energy at 298.15 K (kcal/mol): -2133.39882311
Atomization enthalpy at 298.15 K (kcal/mol): -2146.439087639
Atomization free energy at 298.15 K (kcal/mol): -1967.627260544