Molecule SMILES: CCC(C)OC1CC1
Rotational constants A, B, C (GHz): 3.47913, 1.22321, 0.9694
Dipole moment mu (Debye): 0.9785
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1285.0669
Zero-point vibrational energy (Hartree): 0.198185
Internal energy at 0 K (Hartree): -350.191436
Internal energy at 298.15 K (Hartree): -350.181821
Enthalpy at 298.15 K (Hartree): -350.180877
Free energy at 298.15 K (Hartree): -350.226144
Heat capacity at 298.15 K (cal/mol K): 35.275
Atomization energy at 0 K (kcal/mol): -2005.287213179
Atomization energy at 298.15 K (kcal/mol): -2018.8062670751
Atomization enthalpy at 298.15 K (kcal/mol): -2031.254790617
Atomization free energy at 298.15 K (kcal/mol): -1860.197092235