Molecule SMILES: CCC12C3OC4C(C14)C23
Rotational constants A, B, C (GHz): 3.33707, 1.42938, 1.39086
Dipole moment mu (Debye): 1.3996
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1034.5581
Zero-point vibrational energy (Hartree): 0.160179
Internal energy at 0 K (Hartree): -385.836935
Internal energy at 298.15 K (Hartree): -385.829623
Enthalpy at 298.15 K (Hartree): -385.828678
Free energy at 298.15 K (Hartree): -385.868833
Heat capacity at 298.15 K (cal/mol K): 29.481
Atomization energy at 0 K (kcal/mol): -1879.67183405
Atomization energy at 298.15 K (kcal/mol): -1891.9710104501
Atomization enthalpy at 298.15 K (kcal/mol): -1902.639290959
Atomization free energy at 298.15 K (kcal/mol): -1750.433217955