Molecule SMILES: CC1CC1C(C)=O
Rotational constants A, B, C (GHz): 4.36265, 1.92767, 1.74273
Dipole moment mu (Debye): 2.5973
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 815.6819
Zero-point vibrational energy (Hartree): 0.146894
Internal energy at 0 K (Hartree): -309.736982
Internal energy at 298.15 K (Hartree): -309.729082
Enthalpy at 298.15 K (Hartree): -309.728138
Free energy at 298.15 K (Hartree): -309.769021
Heat capacity at 298.15 K (cal/mol K): 28.531
Atomization energy at 0 K (kcal/mol): -1624.6465288691
Atomization energy at 298.15 K (kcal/mol): -1634.7983694711
Atomization enthalpy at 298.15 K (kcal/mol): -1644.282540497
Atomization free energy at 298.15 K (kcal/mol): -1513.7506283531