Molecule SMILES: CC1CC(=O)C(C)C1=O
Rotational constants A, B, C (GHz): 2.33257, 1.51709, 0.98048
Dipole moment mu (Debye): 2.0251
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1215.1579
Zero-point vibrational energy (Hartree): 0.157174
Internal energy at 0 K (Hartree): -423.088984
Internal energy at 298.15 K (Hartree): -423.079579
Enthalpy at 298.15 K (Hartree): -423.078634
Free energy at 298.15 K (Hartree): -423.123753
Heat capacity at 298.15 K (cal/mol K): 34.068
Atomization energy at 0 K (kcal/mol): -1901.1589972281
Atomization energy at 298.15 K (kcal/mol): -1912.1441697821
Atomization enthalpy at 298.15 K (kcal/mol): -1922.8124502911
Atomization free energy at 298.15 K (kcal/mol): -1773.4659358001