Molecule SMILES: C1OC11CC2C3CC2C13
Rotational constants A, B, C (GHz): 4.06208, 1.39911, 1.29699
Dipole moment mu (Debye): 1.8017
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0962
HOMO-LUMO gap (Hartree): 0.3502
Electronic spatial extent r2 (Bohr^2): 1029.3257
Zero-point vibrational energy (Hartree): 0.161452
Internal energy at 0 K (Hartree): -385.832545
Internal energy at 298.15 K (Hartree): -385.825899
Enthalpy at 298.15 K (Hartree): -385.824954
Free energy at 298.15 K (Hartree): -385.863422
Heat capacity at 298.15 K (cal/mol K): 27.92
Atomization energy at 0 K (kcal/mol): -1876.91706954
Atomization energy at 298.15 K (kcal/mol): -1889.634166934
Atomization enthalpy at 298.15 K (kcal/mol): -1900.302447443
Atomization free energy at 298.15 K (kcal/mol): -1747.0377667561