Molecule SMILES: C1OC2C3C4C1C4C23
Rotational constants A, B, C (GHz): 3.50741, 3.00255, 2.13985
Dipole moment mu (Debye): 1.5542
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 680.5038
Zero-point vibrational energy (Hartree): 0.133244
Internal energy at 0 K (Hartree): -346.532861
Internal energy at 298.15 K (Hartree): -346.527278
Enthalpy at 298.15 K (Hartree): -346.526334
Free energy at 298.15 K (Hartree): -346.562382
Heat capacity at 298.15 K (cal/mol K): 23.271
Atomization energy at 0 K (kcal/mol): -1593.0533332461
Atomization energy at 298.15 K (kcal/mol): -1603.771186966
Atomization enthalpy at 298.15 K (kcal/mol): -1612.661734478
Atomization free energy at 298.15 K (kcal/mol): -1484.821208435