Molecule SMILES: CCC1(C)OC1C(C)C
Rotational constants A, B, C (GHz): 2.50761, 0.94573, 0.91882
Dipole moment mu (Debye): 1.661
Isotropic polarizability alpha (Bohr^3): 89.58
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 1537.1597
Zero-point vibrational energy (Hartree): 0.225684
Internal energy at 0 K (Hartree): -389.495569
Internal energy at 298.15 K (Hartree): -389.484208
Enthalpy at 298.15 K (Hartree): -389.483264
Free energy at 298.15 K (Hartree): -389.532144
Heat capacity at 298.15 K (cal/mol K): 41.695
Atomization energy at 0 K (kcal/mol): -2291.942737014
Atomization energy at 298.15 K (kcal/mol): -2307.0324459371
Atomization enthalpy at 298.15 K (kcal/mol): -2321.259329985
Atomization free energy at 298.15 K (kcal/mol): -2125.5260951961