Molecule SMILES: CC(C)(C=O)C(C)(C)O
Rotational constants A, B, C (GHz): 1.84782, 1.54867, 1.31013
Dipole moment mu (Debye): 1.4816
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1173.0762
Zero-point vibrational energy (Hartree): 0.20095
Internal energy at 0 K (Hartree): -425.445541
Internal energy at 298.15 K (Hartree): -425.434296
Enthalpy at 298.15 K (Hartree): -425.433352
Free energy at 298.15 K (Hartree): -425.480668
Heat capacity at 298.15 K (cal/mol K): 42.38
Atomization energy at 0 K (kcal/mol): -2124.2164839131
Atomization energy at 298.15 K (kcal/mol): -2137.6012508831
Atomization enthalpy at 298.15 K (kcal/mol): -2150.642142921
Atomization free energy at 298.15 K (kcal/mol): -1970.006147163