Molecule SMILES: CC(C)C1CCOC1
Rotational constants A, B, C (GHz): 3.81351, 1.35288, 1.06277
Dipole moment mu (Debye): 1.7146
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1170.454
Zero-point vibrational energy (Hartree): 0.200797
Internal energy at 0 K (Hartree): -350.21936
Internal energy at 298.15 K (Hartree): -350.210415
Enthalpy at 298.15 K (Hartree): -350.209471
Free energy at 298.15 K (Hartree): -350.253265
Heat capacity at 298.15 K (cal/mol K): 32.979
Atomization energy at 0 K (kcal/mol): -2022.809774495
Atomization energy at 298.15 K (kcal/mol): -2036.7492594211
Atomization enthalpy at 298.15 K (kcal/mol): -2049.197782963
Atomization free energy at 298.15 K (kcal/mol): -1877.2157638241