Molecule SMILES: OC12CCC1CC2=O
Rotational constants A, B, C (GHz): 3.1787, 2.18428, 1.60024
Dipole moment mu (Debye): 2.2842
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 824.6913
Zero-point vibrational energy (Hartree): 0.129954
Internal energy at 0 K (Hartree): -383.731537
Internal energy at 298.15 K (Hartree): -383.724221
Enthalpy at 298.15 K (Hartree): -383.723277
Free energy at 298.15 K (Hartree): -383.763134
Heat capacity at 298.15 K (cal/mol K): 27.82
Atomization energy at 0 K (kcal/mol): -1581.0484585671
Atomization energy at 298.15 K (kcal/mol): -1590.6782116811
Atomization enthalpy at 298.15 K (kcal/mol): -1599.568759193
Atomization free energy at 298.15 K (kcal/mol): -1473.863018768