Molecule SMILES: CC1OCC(C)C(C)O1
Rotational constants A, B, C (GHz): 2.2985, 1.45662, 1.0887
Dipole moment mu (Debye): 1.4813
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1242.5618
Zero-point vibrational energy (Hartree): 0.205344
Internal energy at 0 K (Hartree): -425.451066
Internal energy at 298.15 K (Hartree): -425.441507
Enthalpy at 298.15 K (Hartree): -425.440563
Free energy at 298.15 K (Hartree): -425.484778
Heat capacity at 298.15 K (cal/mol K): 36.752
Atomization energy at 0 K (kcal/mol): -2127.6834711381
Atomization energy at 298.15 K (kcal/mol): -2142.126218282
Atomization enthalpy at 298.15 K (kcal/mol): -2155.16711032
Atomization free energy at 298.15 K (kcal/mol): -1972.5852091531