Molecule SMILES: CC1CC(CO)C1=O
Rotational constants A, B, C (GHz): 3.8164, 1.42939, 1.15579
Dipole moment mu (Debye): 3.3705
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1063.6436
Zero-point vibrational energy (Hartree): 0.152822
Internal energy at 0 K (Hartree): -384.95084
Internal energy at 298.15 K (Hartree): -384.942322
Enthalpy at 298.15 K (Hartree): -384.941378
Free energy at 298.15 K (Hartree): -384.984099
Heat capacity at 298.15 K (cal/mol K): 30.927
Atomization energy at 0 K (kcal/mol): -1718.3204448801
Atomization energy at 298.15 K (kcal/mol): -1728.9730376641
Atomization enthalpy at 298.15 K (kcal/mol): -1739.049577186
Atomization free energy at 298.15 K (kcal/mol): -1598.8069632671