Molecule SMILES: CCCOC1CC(C)C1
Rotational constants A, B, C (GHz): 5.34314, 0.58376, 0.56576
Dipole moment mu (Debye): 0.9171
Isotropic polarizability alpha (Bohr^3): 91.31
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 2120.564
Zero-point vibrational energy (Hartree): 0.227457
Internal energy at 0 K (Hartree): -389.487061
Internal energy at 298.15 K (Hartree): -389.476347
Enthalpy at 298.15 K (Hartree): -389.475403
Free energy at 298.15 K (Hartree): -389.523829
Heat capacity at 298.15 K (cal/mol K): 38.996
Atomization energy at 0 K (kcal/mol): -2286.603890442
Atomization energy at 298.15 K (kcal/mol): -2302.099597688
Atomization enthalpy at 298.15 K (kcal/mol): -2316.326481736
Atomization free energy at 298.15 K (kcal/mol): -2120.308357861