Molecule SMILES: CC1(CC(=O)C1)C=O
Rotational constants A, B, C (GHz): 4.77025, 1.28491, 1.22217
Dipole moment mu (Debye): 0.2123
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1001.0455
Zero-point vibrational energy (Hartree): 0.127474
Internal energy at 0 K (Hartree): -383.762417
Internal energy at 298.15 K (Hartree): -383.754283
Enthalpy at 298.15 K (Hartree): -383.753339
Free energy at 298.15 K (Hartree): -383.795227
Heat capacity at 298.15 K (cal/mol K): 29.567
Atomization energy at 0 K (kcal/mol): -1600.4259364871
Atomization energy at 298.15 K (kcal/mol): -1609.542387239
Atomization enthalpy at 298.15 K (kcal/mol): -1618.432934751
Atomization free energy at 298.15 K (kcal/mol): -1494.0016651051