Molecule SMILES: C1C2C1C1C3OCC3C21
Rotational constants A, B, C (GHz): 3.10127, 1.75307, 1.63983
Dipole moment mu (Debye): 1.7171
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 914.5177
Zero-point vibrational energy (Hartree): 0.161808
Internal energy at 0 K (Hartree): -385.791391
Internal energy at 298.15 K (Hartree): -385.784906
Enthalpy at 298.15 K (Hartree): -385.783962
Free energy at 298.15 K (Hartree): -385.821888
Heat capacity at 298.15 K (cal/mol K): 27.716
Atomization energy at 0 K (kcal/mol): -1851.092564154
Atomization energy at 298.15 K (kcal/mol): -1863.910690497
Atomization enthalpy at 298.15 K (kcal/mol): -1874.579598515
Atomization free energy at 298.15 K (kcal/mol): -1720.9748079501