Molecule SMILES: C1CC(=O)C1
Rotational constants A, B, C (GHz): 10.79571, 4.78732, 3.54292
Dipole moment mu (Debye): 2.7119
Isotropic polarizability alpha (Bohr^3): 42.77
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 379.6371
Zero-point vibrational energy (Hartree): 0.090544
Internal energy at 0 K (Hartree): -231.15578
Internal energy at 298.15 K (Hartree): -231.150804
Enthalpy at 298.15 K (Hartree): -231.149859
Free energy at 298.15 K (Hartree): -231.184401
Heat capacity at 298.15 K (cal/mol K): 17.076
Atomization energy at 0 K (kcal/mol): -1068.318384775
Atomization energy at 298.15 K (kcal/mol): -1074.972490211
Atomization enthalpy at 298.15 K (kcal/mol): -1080.899312716
Atomization free energy at 298.15 K (kcal/mol): -1000.273818851