Molecule SMILES: CC12CCCC1CC2=O
Rotational constants A, B, C (GHz): 2.27724, 1.59251, 1.41057
Dipole moment mu (Debye): 2.7399
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1073.6369
Zero-point vibrational energy (Hartree): 0.1831
Internal energy at 0 K (Hartree): -387.126417
Internal energy at 298.15 K (Hartree): -387.11795
Enthalpy at 298.15 K (Hartree): -387.117006
Free energy at 298.15 K (Hartree): -387.159355
Heat capacity at 298.15 K (cal/mol K): 33.155
Atomization energy at 0 K (kcal/mol): -2060.9817744741
Atomization energy at 298.15 K (kcal/mol): -2074.3332834671
Atomization enthalpy at 298.15 K (kcal/mol): -2086.188183495
Atomization free energy at 298.15 K (kcal/mol): -1919.0248059671