Molecule SMILES: CC(C=O)(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.13183, 1.37027, 1.22714
Dipole moment mu (Debye): 2.3784
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1152.3151
Zero-point vibrational energy (Hartree): 0.15565
Internal energy at 0 K (Hartree): -423.028252
Internal energy at 298.15 K (Hartree): -423.018402
Enthalpy at 298.15 K (Hartree): -423.017457
Free energy at 298.15 K (Hartree): -423.063316
Heat capacity at 298.15 K (cal/mol K): 35.135
Atomization energy at 0 K (kcal/mol): -1863.0491206401
Atomization energy at 298.15 K (kcal/mol): -1873.755051689
Atomization enthalpy at 298.15 K (kcal/mol): -1884.423332198
Atomization free energy at 298.15 K (kcal/mol): -1735.541174367