Molecule SMILES: CC1C(CCC1=O)C=O
Rotational constants A, B, C (GHz): 2.80309, 1.19573, 0.88741
Dipole moment mu (Debye): 1.7621
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1285.5599
Zero-point vibrational energy (Hartree): 0.157775
Internal energy at 0 K (Hartree): -423.077238
Internal energy at 298.15 K (Hartree): -423.068112
Enthalpy at 298.15 K (Hartree): -423.067168
Free energy at 298.15 K (Hartree): -423.111914
Heat capacity at 298.15 K (cal/mol K): 33.069
Atomization energy at 0 K (kcal/mol): -1893.7882765141
Atomization energy at 298.15 K (kcal/mol): -1904.9485240791
Atomization enthalpy at 298.15 K (kcal/mol): -1915.617432097
Atomization free energy at 298.15 K (kcal/mol): -1766.0368567491