Molecule SMILES: CC(C)OCC1CC1
Rotational constants A, B, C (GHz): 4.93372, 0.89634, 0.84735
Dipole moment mu (Debye): 0.8815
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1469.5159
Zero-point vibrational energy (Hartree): 0.198447
Internal energy at 0 K (Hartree): -350.191914
Internal energy at 298.15 K (Hartree): -350.182247
Enthalpy at 298.15 K (Hartree): -350.181303
Free energy at 298.15 K (Hartree): -350.227117
Heat capacity at 298.15 K (cal/mol K): 35.033
Atomization energy at 0 K (kcal/mol): -2005.587162481
Atomization energy at 298.15 K (kcal/mol): -2019.0735859091
Atomization enthalpy at 298.15 K (kcal/mol): -2031.522109451
Atomization free energy at 298.15 K (kcal/mol): -1860.807658492