Molecule SMILES: CC(C)OC1CCC1
Rotational constants A, B, C (GHz): 4.4361, 1.05942, 1.02174
Dipole moment mu (Debye): 0.9882
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1293.6609
Zero-point vibrational energy (Hartree): 0.199084
Internal energy at 0 K (Hartree): -350.198185
Internal energy at 298.15 K (Hartree): -350.188945
Enthalpy at 298.15 K (Hartree): -350.188
Free energy at 298.15 K (Hartree): -350.23267
Heat capacity at 298.15 K (cal/mol K): 34.137
Atomization energy at 0 K (kcal/mol): -2009.5222714201
Atomization energy at 298.15 K (kcal/mol): -2023.276641191
Atomization enthalpy at 298.15 K (kcal/mol): -2035.724537224
Atomization free energy at 298.15 K (kcal/mol): -1864.292215969