Molecule SMILES: CC(C)(C)C(=O)CCO
Rotational constants A, B, C (GHz): 2.87311, 0.85702, 0.78095
Dipole moment mu (Debye): 1.1735
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1598.8105
Zero-point vibrational energy (Hartree): 0.201588
Internal energy at 0 K (Hartree): -425.450414
Internal energy at 298.15 K (Hartree): -425.43887
Enthalpy at 298.15 K (Hartree): -425.437926
Free energy at 298.15 K (Hartree): -425.487676
Heat capacity at 298.15 K (cal/mol K): 41.429
Atomization energy at 0 K (kcal/mol): -2127.2743352701
Atomization energy at 298.15 K (kcal/mol): -2140.4714770491
Atomization enthalpy at 298.15 K (kcal/mol): -2153.512369087
Atomization free energy at 298.15 K (kcal/mol): -1974.4037302351