Molecule SMILES: CC1C(O)C(C)C1C=O
Rotational constants A, B, C (GHz): 1.80873, 1.63084, 1.10168
Dipole moment mu (Debye): 3.8322
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1208.5237
Zero-point vibrational energy (Hartree): 0.180353
Internal energy at 0 K (Hartree): -424.226034
Internal energy at 298.15 K (Hartree): -424.21603
Enthalpy at 298.15 K (Hartree): -424.215086
Free energy at 298.15 K (Hartree): -424.260878
Heat capacity at 298.15 K (cal/mol K): 36.837
Atomization energy at 0 K (kcal/mol): -1986.8164857641
Atomization energy at 298.15 K (kcal/mol): -1999.202885915
Atomization enthalpy at 298.15 K (kcal/mol): -2011.057785943
Atomization free energy at 298.15 K (kcal/mol): -1845.799525739