Molecule SMILES: CC1CC1C(O)C(C)=O
Rotational constants A, B, C (GHz): 2.76678, 1.09853, 0.86859
Dipole moment mu (Debye): 2.8673
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1386.68
Zero-point vibrational energy (Hartree): 0.179647
Internal energy at 0 K (Hartree): -424.237387
Internal energy at 298.15 K (Hartree): -424.227065
Enthalpy at 298.15 K (Hartree): -424.22612
Free energy at 298.15 K (Hartree): -424.273315
Heat capacity at 298.15 K (cal/mol K): 37.373
Atomization energy at 0 K (kcal/mol): -1993.9405954411
Atomization energy at 298.15 K (kcal/mol): -2006.12744773
Atomization enthalpy at 298.15 K (kcal/mol): -2017.981720249
Atomization free energy at 298.15 K (kcal/mol): -1853.6038551721