Molecule SMILES: OC12CCC1C=CC2=O
Rotational constants A, B, C (GHz): 2.41781, 1.89788, 1.36997
Dipole moment mu (Debye): 3.0244
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 969.4167
Zero-point vibrational energy (Hartree): 0.136677
Internal energy at 0 K (Hartree): -421.848996
Internal energy at 298.15 K (Hartree): -421.841389
Enthalpy at 298.15 K (Hartree): -421.840445
Free energy at 298.15 K (Hartree): -421.881115
Heat capacity at 298.15 K (cal/mol K): 29.708
Atomization energy at 0 K (kcal/mol): -1750.9069872501
Atomization energy at 298.15 K (kcal/mol): -1761.2433154981
Atomization enthalpy at 298.15 K (kcal/mol): -1770.726231506
Atomization free energy at 298.15 K (kcal/mol): -1634.9219887441