Molecule SMILES: CC1C(O)C(C)C1=O
Rotational constants A, B, C (GHz): 2.61818, 2.06082, 1.37532
Dipole moment mu (Debye): 3.3394
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 952.5417
Zero-point vibrational energy (Hartree): 0.151616
Internal energy at 0 K (Hartree): -384.952738
Internal energy at 298.15 K (Hartree): -384.943815
Enthalpy at 298.15 K (Hartree): -384.94287
Free energy at 298.15 K (Hartree): -384.986065
Heat capacity at 298.15 K (cal/mol K): 32.257
Atomization energy at 0 K (kcal/mol): -1719.5114569621
Atomization energy at 298.15 K (kcal/mol): -1729.909908601
Atomization enthalpy at 298.15 K (kcal/mol): -1739.985820614
Atomization free energy at 298.15 K (kcal/mol): -1600.040645961