Molecule SMILES: O=CC12CC1CCC2=O
Rotational constants A, B, C (GHz): 2.58315, 1.58976, 1.13301
Dipole moment mu (Debye): 3.6516
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1073.7018
Zero-point vibrational energy (Hartree): 0.136098
Internal energy at 0 K (Hartree): -421.863625
Internal energy at 298.15 K (Hartree): -421.855704
Enthalpy at 298.15 K (Hartree): -421.854759
Free energy at 298.15 K (Hartree): -421.896228
Heat capacity at 298.15 K (cal/mol K): 29.822
Atomization energy at 0 K (kcal/mol): -1760.0868164111
Atomization energy at 298.15 K (kcal/mol): -1770.2261068331
Atomization enthalpy at 298.15 K (kcal/mol): -1779.708395332
Atomization free energy at 298.15 K (kcal/mol): -1644.405532261