Molecule SMILES: CC(=O)C1CC(C)(O)C1
Rotational constants A, B, C (GHz): 3.43175, 0.93905, 0.86892
Dipole moment mu (Debye): 3.221
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1430.9534
Zero-point vibrational energy (Hartree): 0.179263
Internal energy at 0 K (Hartree): -424.244584
Internal energy at 298.15 K (Hartree): -424.234402
Enthalpy at 298.15 K (Hartree): -424.233458
Free energy at 298.15 K (Hartree): -424.280336
Heat capacity at 298.15 K (cal/mol K): 37.474
Atomization energy at 0 K (kcal/mol): -1998.456777714
Atomization energy at 298.15 K (kcal/mol): -2010.7314812631
Atomization enthalpy at 298.15 K (kcal/mol): -2022.586381291
Atomization free energy at 298.15 K (kcal/mol): -1858.009595861