Molecule SMILES: CC(=O)C(=O)C1(CC1)C
Rotational constants A, B, C (GHz): 2.80688, 1.25704, 0.99191
Dipole moment mu (Debye): 1.543
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1250.1667
Zero-point vibrational energy (Hartree): 0.15588
Internal energy at 0 K (Hartree): -423.051866
Internal energy at 298.15 K (Hartree): -423.041928
Enthalpy at 298.15 K (Hartree): -423.040984
Free energy at 298.15 K (Hartree): -423.0877
Heat capacity at 298.15 K (cal/mol K): 35.642
Atomization energy at 0 K (kcal/mol): -1877.8671181661
Atomization energy at 298.15 K (kcal/mol): -1888.517828423
Atomization enthalpy at 298.15 K (kcal/mol): -1899.186736441
Atomization free energy at 298.15 K (kcal/mol): -1750.842353823