Molecule SMILES: CC12CC1CCC2=O
Rotational constants A, B, C (GHz): 2.68515, 2.49431, 1.55989
Dipole moment mu (Debye): 2.9691
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 866.3336
Zero-point vibrational energy (Hartree): 0.154523
Internal energy at 0 K (Hartree): -347.837288
Internal energy at 298.15 K (Hartree): -347.829792
Enthalpy at 298.15 K (Hartree): -347.828848
Free energy at 298.15 K (Hartree): -347.868783
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1783.7413956751
Atomization energy at 298.15 K (kcal/mol): -1795.0359301661
Atomization enthalpy at 298.15 K (kcal/mol): -1805.112469688
Atomization free energy at 298.15 K (kcal/mol): -1663.3770118581