Molecule SMILES: CC12CCCC1C2C=O
Rotational constants A, B, C (GHz): 2.11925, 1.44716, 1.13392
Dipole moment mu (Debye): 3.621
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1198.5597
Zero-point vibrational energy (Hartree): 0.182979
Internal energy at 0 K (Hartree): -387.109669
Internal energy at 298.15 K (Hartree): -387.10081
Enthalpy at 298.15 K (Hartree): -387.099865
Free energy at 298.15 K (Hartree): -387.143177
Heat capacity at 298.15 K (cal/mol K): 33.648
Atomization energy at 0 K (kcal/mol): -2050.4722537421
Atomization energy at 298.15 K (kcal/mol): -2063.5777792071
Atomization enthalpy at 298.15 K (kcal/mol): -2075.432051726
Atomization free energy at 298.15 K (kcal/mol): -1908.8729653651