Molecule SMILES: CC1(CC(=O)C(=O)C1)O
Rotational constants A, B, C (GHz): 2.66283, 1.31989, 1.09536
Dipole moment mu (Debye): 4.4433
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0899
HOMO-LUMO gap (Hartree): 0.1462
Electronic spatial extent r2 (Bohr^2): 1133.7137
Zero-point vibrational energy (Hartree): 0.133294
Internal energy at 0 K (Hartree): -459.002773
Internal energy at 298.15 K (Hartree): -458.99401
Enthalpy at 298.15 K (Hartree): -458.993065
Free energy at 298.15 K (Hartree): -459.036154
Heat capacity at 298.15 K (cal/mol K): 33.164
Atomization energy at 0 K (kcal/mol): -1710.7275859801
Atomization energy at 298.15 K (kcal/mol): -1720.337886315
Atomization enthalpy at 298.15 K (kcal/mol): -1729.820174814
Atomization free energy at 298.15 K (kcal/mol): -1595.2784801601