Molecule SMILES: OC1CC2CC(=O)C=C12
Rotational constants A, B, C (GHz): 3.73562, 1.17487, 0.96792
Dipole moment mu (Debye): 4.2269
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1188.5335
Zero-point vibrational energy (Hartree): 0.13631
Internal energy at 0 K (Hartree): -421.83105
Internal energy at 298.15 K (Hartree): -421.823242
Enthalpy at 298.15 K (Hartree): -421.822298
Free energy at 298.15 K (Hartree): -421.863532
Heat capacity at 298.15 K (cal/mol K): 29.982
Atomization energy at 0 K (kcal/mol): -1739.6457107361
Atomization energy at 298.15 K (kcal/mol): -1749.8559096751
Atomization enthalpy at 298.15 K (kcal/mol): -1759.338825683
Atomization free energy at 298.15 K (kcal/mol): -1623.8884979971