Molecule SMILES: CCC(C)(C)C(=O)CO
Rotational constants A, B, C (GHz): 2.91302, 0.95052, 0.86822
Dipole moment mu (Debye): 3.6866
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1477.7224
Zero-point vibrational energy (Hartree): 0.201692
Internal energy at 0 K (Hartree): -425.440114
Internal energy at 298.15 K (Hartree): -425.428677
Enthalpy at 298.15 K (Hartree): -425.427733
Free energy at 298.15 K (Hartree): -425.476899
Heat capacity at 298.15 K (cal/mol K): 41.425
Atomization energy at 0 K (kcal/mol): -2120.8109925701
Atomization energy at 298.15 K (kcal/mol): -2134.0752778121
Atomization enthalpy at 298.15 K (kcal/mol): -2147.11616985
Atomization free energy at 298.15 K (kcal/mol): -1967.6410657421