Molecule SMILES: CC12CCC1C(=O)CC2
Rotational constants A, B, C (GHz): 2.53804, 1.50797, 1.25918
Dipole moment mu (Debye): 2.9605
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1108.327
Zero-point vibrational energy (Hartree): 0.183205
Internal energy at 0 K (Hartree): -387.122268
Internal energy at 298.15 K (Hartree): -387.113891
Enthalpy at 298.15 K (Hartree): -387.112947
Free energy at 298.15 K (Hartree): -387.155229
Heat capacity at 298.15 K (cal/mol K): 33
Atomization energy at 0 K (kcal/mol): -2058.3782396331
Atomization energy at 298.15 K (kcal/mol): -2071.7862244361
Atomization enthalpy at 298.15 K (kcal/mol): -2083.641124464
Atomization free energy at 298.15 K (kcal/mol): -1916.4357038331