Molecule SMILES: CC1=CC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.60026, 1.93849, 1.38161
Dipole moment mu (Debye): 4.1579
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 896.6851
Zero-point vibrational energy (Hartree): 0.131216
Internal energy at 0 K (Hartree): -346.633943
Internal energy at 298.15 K (Hartree): -346.626942
Enthalpy at 298.15 K (Hartree): -346.625998
Free energy at 298.15 K (Hartree): -346.664978
Heat capacity at 298.15 K (cal/mol K): 26.937
Atomization energy at 0 K (kcal/mol): -1656.483197984
Atomization energy at 298.15 K (kcal/mol): -1666.311243942
Atomization enthalpy at 298.15 K (kcal/mol): -1675.201791454
Atomization free energy at 298.15 K (kcal/mol): -1549.2011217991