Molecule SMILES: C1OC2C3C4C3C2C14
Rotational constants A, B, C (GHz): 4.22844, 2.65626, 2.30242
Dipole moment mu (Debye): 1.6274
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0979
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 660.0824
Zero-point vibrational energy (Hartree): 0.133889
Internal energy at 0 K (Hartree): -346.553667
Internal energy at 298.15 K (Hartree): -346.548484
Enthalpy at 298.15 K (Hartree): -346.54754
Free energy at 298.15 K (Hartree): -346.582609
Heat capacity at 298.15 K (cal/mol K): 22.271
Atomization energy at 0 K (kcal/mol): -1606.1092855001
Atomization energy at 298.15 K (kcal/mol): -1617.07814282
Atomization enthalpy at 298.15 K (kcal/mol): -1625.968690332
Atomization free energy at 298.15 K (kcal/mol): -1497.513832978