Molecule SMILES: C1CC2C3OC2C13
Rotational constants A, B, C (GHz): 5.90176, 2.94447, 2.55915
Dipole moment mu (Debye): 2.1197
Isotropic polarizability alpha (Bohr^3): 59.49
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 576.8826
Zero-point vibrational energy (Hartree): 0.127512
Internal energy at 0 K (Hartree): -308.459859
Internal energy at 298.15 K (Hartree): -308.454847
Enthalpy at 298.15 K (Hartree): -308.453903
Free energy at 298.15 K (Hartree): -308.488339
Heat capacity at 298.15 K (cal/mol K): 20.642
Atomization energy at 0 K (kcal/mol): -1451.091972176
Atomization energy at 298.15 K (kcal/mol): -1461.278953282
Atomization enthalpy at 298.15 K (kcal/mol): -1469.577132298
Atomization free energy at 298.15 K (kcal/mol): -1351.333728901