Molecule SMILES: CCC12CCC1CC2=O
Rotational constants A, B, C (GHz): 2.2043, 1.6183, 1.17648
Dipole moment mu (Debye): 2.703
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1154.0021
Zero-point vibrational energy (Hartree): 0.181812
Internal energy at 0 K (Hartree): -387.09417
Internal energy at 298.15 K (Hartree): -387.085145
Enthalpy at 298.15 K (Hartree): -387.084201
Free energy at 298.15 K (Hartree): -387.12828
Heat capacity at 298.15 K (cal/mol K): 34.043
Atomization energy at 0 K (kcal/mol): -2040.7464917511
Atomization energy at 298.15 K (kcal/mol): -2053.7478507221
Atomization enthalpy at 298.15 K (kcal/mol): -2065.60275075
Atomization free energy at 298.15 K (kcal/mol): -1899.5249637921