Molecule SMILES: CC(=O)C1C(O)C1(C)C
Rotational constants A, B, C (GHz): 2.25104, 1.2945, 1.11457
Dipole moment mu (Debye): 3.356
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1248.3503
Zero-point vibrational energy (Hartree): 0.179301
Internal energy at 0 K (Hartree): -424.246573
Internal energy at 298.15 K (Hartree): -424.23635
Enthalpy at 298.15 K (Hartree): -424.235406
Free energy at 298.15 K (Hartree): -424.281306
Heat capacity at 298.15 K (cal/mol K): 38.012
Atomization energy at 0 K (kcal/mol): -1999.7048931151
Atomization energy at 298.15 K (kcal/mol): -2011.953868795
Atomization enthalpy at 298.15 K (kcal/mol): -2023.808768823
Atomization free energy at 298.15 K (kcal/mol): -1858.618279591