Molecule SMILES: COC12C3CC4C(C14)C23
Rotational constants A, B, C (GHz): 3.33892, 1.49729, 1.43113
Dipole moment mu (Debye): 1.1016
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1004.8677
Zero-point vibrational energy (Hartree): 0.160221
Internal energy at 0 K (Hartree): -385.831437
Internal energy at 298.15 K (Hartree): -385.824127
Enthalpy at 298.15 K (Hartree): -385.823183
Free energy at 298.15 K (Hartree): -385.863152
Heat capacity at 298.15 K (cal/mol K): 29.541
Atomization energy at 0 K (kcal/mol): -1876.221789568
Atomization energy at 298.15 K (kcal/mol): -1888.5222209861
Atomization enthalpy at 298.15 K (kcal/mol): -1899.191129004
Atomization free energy at 298.15 K (kcal/mol): -1746.8683393261