Molecule SMILES: CC(C)OC(C)C1CO1
Rotational constants A, B, C (GHz): 2.15935, 1.23685, 0.93035
Dipole moment mu (Debye): 1.1979
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1391.3926
Zero-point vibrational energy (Hartree): 0.202632
Internal energy at 0 K (Hartree): -425.407384
Internal energy at 298.15 K (Hartree): -425.396727
Enthalpy at 298.15 K (Hartree): -425.395783
Free energy at 298.15 K (Hartree): -425.44339
Heat capacity at 298.15 K (cal/mol K): 38.884
Atomization energy at 0 K (kcal/mol): -2100.2726230001
Atomization energy at 298.15 K (kcal/mol): -2114.026365262
Atomization enthalpy at 298.15 K (kcal/mol): -2127.0672573
Atomization free energy at 298.15 K (kcal/mol): -1946.6138666611