Molecule SMILES: C1CC23COC4C2CC134
Rotational constants A, B, C (GHz): 2.7832, 2.13111, 1.65922
Dipole moment mu (Debye): 1.5776
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 883.8358
Zero-point vibrational energy (Hartree): 0.161631
Internal energy at 0 K (Hartree): -385.781045
Internal energy at 298.15 K (Hartree): -385.774677
Enthalpy at 298.15 K (Hartree): -385.773733
Free energy at 298.15 K (Hartree): -385.811234
Heat capacity at 298.15 K (cal/mol K): 27.785
Atomization energy at 0 K (kcal/mol): -1844.6003560401
Atomization energy at 298.15 K (kcal/mol): -1857.4919009361
Atomization enthalpy at 298.15 K (kcal/mol): -1868.160808954
Atomization free energy at 298.15 K (kcal/mol): -1714.2893270641