Molecule SMILES: CC1C2OC11CCCC21
Rotational constants A, B, C (GHz): 2.83444, 1.50359, 1.38597
Dipole moment mu (Debye): 2.0972
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1066.5724
Zero-point vibrational energy (Hartree): 0.183644
Internal energy at 0 K (Hartree): -387.013707
Internal energy at 298.15 K (Hartree): -387.005835
Enthalpy at 298.15 K (Hartree): -387.00489
Free energy at 298.15 K (Hartree): -387.045979
Heat capacity at 298.15 K (cal/mol K): 31.833
Atomization energy at 0 K (kcal/mol): -1990.2552350841
Atomization energy at 298.15 K (kcal/mol): -2003.980111932
Atomization enthalpy at 298.15 K (kcal/mol): -2015.834384451
Atomization free energy at 298.15 K (kcal/mol): -1847.880345583