Molecule SMILES: CCCOC1(CC1)C
Rotational constants A, B, C (GHz): 4.50712, 0.96283, 0.90133
Dipole moment mu (Debye): 0.9513
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1411.651
Zero-point vibrational energy (Hartree): 0.198057
Internal energy at 0 K (Hartree): -350.193362
Internal energy at 298.15 K (Hartree): -350.183628
Enthalpy at 298.15 K (Hartree): -350.182684
Free energy at 298.15 K (Hartree): -350.228248
Heat capacity at 298.15 K (cal/mol K): 35.519
Atomization energy at 0 K (kcal/mol): -2006.495795513
Atomization energy at 298.15 K (kcal/mol): -2019.940175838
Atomization enthalpy at 298.15 K (kcal/mol): -2032.38869938
Atomization free energy at 298.15 K (kcal/mol): -1861.517371171