Molecule SMILES: CC(O)C1CC1C=O
Rotational constants A, B, C (GHz): 2.74347, 1.53798, 1.29788
Dipole moment mu (Debye): 2.8005
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1026.447
Zero-point vibrational energy (Hartree): 0.151615
Internal energy at 0 K (Hartree): -384.937187
Internal energy at 298.15 K (Hartree): -384.928192
Enthalpy at 298.15 K (Hartree): -384.927247
Free energy at 298.15 K (Hartree): -384.971203
Heat capacity at 298.15 K (cal/mol K): 32.172
Atomization energy at 0 K (kcal/mol): -1709.7530645031
Atomization energy at 298.15 K (kcal/mol): -1720.106335494
Atomization enthalpy at 298.15 K (kcal/mol): -1730.182247507
Atomization free energy at 298.15 K (kcal/mol): -1590.714607203