Molecule SMILES: CC1COC(C)C1CO
Rotational constants A, B, C (GHz): 2.03965, 1.50978, 0.99086
Dipole moment mu (Debye): 1.8742
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1284.3251
Zero-point vibrational energy (Hartree): 0.205426
Internal energy at 0 K (Hartree): -425.431519
Internal energy at 298.15 K (Hartree): -425.421463
Enthalpy at 298.15 K (Hartree): -425.420519
Free energy at 298.15 K (Hartree): -425.466337
Heat capacity at 298.15 K (cal/mol K): 37.419
Atomization energy at 0 K (kcal/mol): -2115.4175527151
Atomization energy at 298.15 K (kcal/mol): -2129.5484278861
Atomization enthalpy at 298.15 K (kcal/mol): -2142.589319924
Atomization free energy at 298.15 K (kcal/mol): -1961.013315684