Molecule SMILES: CC1CC2=CC(=O)CC12
Rotational constants A, B, C (GHz): 3.34706, 1.25859, 1.11081
Dipole moment mu (Debye): 4.2407
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1150.4941
Zero-point vibrational energy (Hartree): 0.15997
Internal energy at 0 K (Hartree): -385.907406
Internal energy at 298.15 K (Hartree): -385.899495
Enthalpy at 298.15 K (Hartree): -385.898551
Free energy at 298.15 K (Hartree): -385.93984
Heat capacity at 298.15 K (cal/mol K): 31.096
Atomization energy at 0 K (kcal/mol): -1923.893020789
Atomization energy at 298.15 K (kcal/mol): -1935.8163192981
Atomization enthalpy at 298.15 K (kcal/mol): -1946.485227316
Atomization free energy at 298.15 K (kcal/mol): -1794.9907495181