Molecule SMILES: CC12C3CC1CCC23O
Rotational constants A, B, C (GHz): 2.19871, 1.85586, 1.52711
Dipole moment mu (Debye): 1.018
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1016.0818
Zero-point vibrational energy (Hartree): 0.183553
Internal energy at 0 K (Hartree): -387.077644
Internal energy at 298.15 K (Hartree): -387.069433
Enthalpy at 298.15 K (Hartree): -387.068489
Free energy at 298.15 K (Hartree): -387.109629
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -2030.3762780171
Atomization energy at 298.15 K (kcal/mol): -2043.8884293141
Atomization enthalpy at 298.15 K (kcal/mol): -2055.743329342
Atomization free energy at 298.15 K (kcal/mol): -1887.8212934331