Molecule SMILES: CCC12C3CC1(O)CC23
Rotational constants A, B, C (GHz): 2.3826, 1.58093, 1.33172
Dipole moment mu (Debye): 0.8352
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1096.3092
Zero-point vibrational energy (Hartree): 0.182119
Internal energy at 0 K (Hartree): -387.047636
Internal energy at 298.15 K (Hartree): -387.038831
Enthalpy at 298.15 K (Hartree): -387.037886
Free energy at 298.15 K (Hartree): -387.080912
Heat capacity at 298.15 K (cal/mol K): 34.207
Atomization energy at 0 K (kcal/mol): -2011.5459879451
Atomization energy at 298.15 K (kcal/mol): -2024.6853988961
Atomization enthalpy at 298.15 K (kcal/mol): -2036.539671415
Atomization free energy at 298.15 K (kcal/mol): -1869.8011174801