Molecule SMILES: CCOC(C)C1CC1O
Rotational constants A, B, C (GHz): 2.07448, 1.24094, 0.87954
Dipole moment mu (Debye): 2.7681
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1426.3309
Zero-point vibrational energy (Hartree): 0.203649
Internal energy at 0 K (Hartree): -425.406254
Internal energy at 298.15 K (Hartree): -425.395739
Enthalpy at 298.15 K (Hartree): -425.394795
Free energy at 298.15 K (Hartree): -425.442384
Heat capacity at 298.15 K (cal/mol K): 38.738
Atomization energy at 0 K (kcal/mol): -2099.5635378301
Atomization energy at 298.15 K (kcal/mol): -2113.4063863701
Atomization enthalpy at 298.15 K (kcal/mol): -2126.447278408
Atomization free energy at 298.15 K (kcal/mol): -1945.982592607