Molecule SMILES: OC12CCC3C(OC1)C23
Rotational constants A, B, C (GHz): 2.45581, 1.96199, 1.58926
Dipole moment mu (Debye): 1.3119
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 927.8977
Zero-point vibrational energy (Hartree): 0.161424
Internal energy at 0 K (Hartree): -423.020642
Internal energy at 298.15 K (Hartree): -423.013415
Enthalpy at 298.15 K (Hartree): -423.012471
Free energy at 298.15 K (Hartree): -423.051866
Heat capacity at 298.15 K (cal/mol K): 29.821
Atomization energy at 0 K (kcal/mol): -1858.2737771501
Atomization energy at 298.15 K (kcal/mol): -1870.625664306
Atomization enthalpy at 298.15 K (kcal/mol): -1881.294572324
Atomization free energy at 298.15 K (kcal/mol): -1728.3561963171