Molecule SMILES: CC12CCC1C(O)C2=O
Rotational constants A, B, C (GHz): 2.24925, 1.65971, 1.28825
Dipole moment mu (Debye): 2.0185
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1070.2731
Zero-point vibrational energy (Hartree): 0.157817
Internal energy at 0 K (Hartree): -423.018884
Internal energy at 298.15 K (Hartree): -423.009865
Enthalpy at 298.15 K (Hartree): -423.00892
Free energy at 298.15 K (Hartree): -423.0526
Heat capacity at 298.15 K (cal/mol K): 33.507
Atomization energy at 0 K (kcal/mol): -1857.1706163281
Atomization energy at 298.15 K (kcal/mol): -1868.3980073561
Atomization enthalpy at 298.15 K (kcal/mol): -1879.066287865
Atomization free energy at 298.15 K (kcal/mol): -1728.8167879231