Molecule SMILES: OC1COC2C3CC2C13
Rotational constants A, B, C (GHz): 2.98158, 1.69891, 1.38693
Dipole moment mu (Debye): 1.4814
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 977.1836
Zero-point vibrational energy (Hartree): 0.161975
Internal energy at 0 K (Hartree): -422.976314
Internal energy at 298.15 K (Hartree): -422.969297
Enthalpy at 298.15 K (Hartree): -422.968353
Free energy at 298.15 K (Hartree): -423.007528
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1830.4575581981
Atomization energy at 298.15 K (kcal/mol): -1842.941222244
Atomization enthalpy at 298.15 K (kcal/mol): -1853.610130262
Atomization free energy at 298.15 K (kcal/mol): -1700.533702275