Molecule SMILES: CC(=O)C(=O)C1CCC1
Rotational constants A, B, C (GHz): 3.41453, 1.03328, 0.87603
Dipole moment mu (Debye): 0.3635
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 1370.9514
Zero-point vibrational energy (Hartree): 0.157054
Internal energy at 0 K (Hartree): -423.051091
Internal energy at 298.15 K (Hartree): -423.041416
Enthalpy at 298.15 K (Hartree): -423.040471
Free energy at 298.15 K (Hartree): -423.087493
Heat capacity at 298.15 K (cal/mol K): 33.76
Atomization energy at 0 K (kcal/mol): -1877.380798691
Atomization energy at 298.15 K (kcal/mol): -1888.196543815
Atomization enthalpy at 298.15 K (kcal/mol): -1898.864824324
Atomization free energy at 298.15 K (kcal/mol): -1750.7124594601