Molecule SMILES: CC(C)(C)CC1CCO1
Rotational constants A, B, C (GHz): 3.14619, 0.91987, 0.87199
Dipole moment mu (Debye): 1.6162
Isotropic polarizability alpha (Bohr^3): 89.38
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1518.964
Zero-point vibrational energy (Hartree): 0.227048
Internal energy at 0 K (Hartree): -389.485145
Internal energy at 298.15 K (Hartree): -389.474529
Enthalpy at 298.15 K (Hartree): -389.473585
Free energy at 298.15 K (Hartree): -389.52127
Heat capacity at 298.15 K (cal/mol K): 39.678
Atomization energy at 0 K (kcal/mol): -2285.4015831981
Atomization energy at 298.15 K (kcal/mol): -2300.9587863261
Atomization enthalpy at 298.15 K (kcal/mol): -2315.185670374
Atomization free energy at 298.15 K (kcal/mol): -2118.7025623301