Molecule SMILES: OC1CC2COC3C1C23
Rotational constants A, B, C (GHz): 2.49537, 1.87619, 1.80707
Dipole moment mu (Debye): 2.8546
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 898.3898
Zero-point vibrational energy (Hartree): 0.163046
Internal energy at 0 K (Hartree): -423.022536
Internal energy at 298.15 K (Hartree): -423.015862
Enthalpy at 298.15 K (Hartree): -423.014918
Free energy at 298.15 K (Hartree): -423.053329
Heat capacity at 298.15 K (cal/mol K): 28.27
Atomization energy at 0 K (kcal/mol): -1859.4622791961
Atomization energy at 298.15 K (kcal/mol): -1872.1611788291
Atomization enthalpy at 298.15 K (kcal/mol): -1882.8300868471
Atomization free energy at 298.15 K (kcal/mol): -1729.274241984