Molecule SMILES: C1C2CC3OCCC2C13
Rotational constants A, B, C (GHz): 2.95671, 1.80417, 1.55357
Dipole moment mu (Debye): 1.3806
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 954.4581
Zero-point vibrational energy (Hartree): 0.187987
Internal energy at 0 K (Hartree): -387.086276
Internal energy at 298.15 K (Hartree): -387.079821
Enthalpy at 298.15 K (Hartree): -387.078877
Free energy at 298.15 K (Hartree): -387.116681
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -2035.792935705
Atomization energy at 298.15 K (kcal/mol): -2050.406992806
Atomization enthalpy at 298.15 K (kcal/mol): -2062.261892834
Atomization free energy at 298.15 K (kcal/mol): -1892.2464869011