Molecule SMILES: CC(OC(C)(C)C)C=O
Rotational constants A, B, C (GHz): 2.41776, 1.06236, 0.91055
Dipole moment mu (Debye): 2.2823
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1430.1953
Zero-point vibrational energy (Hartree): 0.200239
Internal energy at 0 K (Hartree): -425.442325
Internal energy at 298.15 K (Hartree): -425.430924
Enthalpy at 298.15 K (Hartree): -425.42998
Free energy at 298.15 K (Hartree): -425.479072
Heat capacity at 298.15 K (cal/mol K): 41.388
Atomization energy at 0 K (kcal/mol): -2122.1984149691
Atomization energy at 298.15 K (kcal/mol): -2135.485290535
Atomization enthalpy at 298.15 K (kcal/mol): -2148.526182573
Atomization free energy at 298.15 K (kcal/mol): -1969.0046427991