Molecule SMILES: CC(=O)CCC(C)(C)O
Rotational constants A, B, C (GHz): 3.18342, 0.75556, 0.7066
Dipole moment mu (Debye): 3.0417
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1731.9338
Zero-point vibrational energy (Hartree): 0.200719
Internal energy at 0 K (Hartree): -425.461878
Internal energy at 298.15 K (Hartree): -425.450224
Enthalpy at 298.15 K (Hartree): -425.44928
Free energy at 298.15 K (Hartree): -425.499906
Heat capacity at 298.15 K (cal/mol K): 41.735
Atomization energy at 0 K (kcal/mol): -2134.4680984461
Atomization energy at 298.15 K (kcal/mol): -2147.5962142351
Atomization enthalpy at 298.15 K (kcal/mol): -2160.637106273
Atomization free energy at 298.15 K (kcal/mol): -1982.0781653051