Molecule SMILES: CC12CC3C4C3C1OC24
Rotational constants A, B, C (GHz): 2.83404, 2.19577, 1.65291
Dipole moment mu (Debye): 1.8109
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 878.7536
Zero-point vibrational energy (Hartree): 0.162132
Internal energy at 0 K (Hartree): -385.870811
Internal energy at 298.15 K (Hartree): -385.864403
Enthalpy at 298.15 K (Hartree): -385.863458
Free energy at 298.15 K (Hartree): -385.90104
Heat capacity at 298.15 K (cal/mol K): 27.893
Atomization energy at 0 K (kcal/mol): -1900.9293289341
Atomization energy at 298.15 K (kcal/mol): -1913.7957734701
Atomization enthalpy at 298.15 K (kcal/mol): -1924.464053979
Atomization free energy at 298.15 K (kcal/mol): -1770.6434003181