Molecule SMILES: C1CC(C1)C2OCCO2
Rotational constants A, B, C (GHz): 4.04811, 1.05112, 0.90689
Dipole moment mu (Debye): 0.9277
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3398
Electronic spatial extent r2 (Bohr^2): 1341.818
Zero-point vibrational energy (Hartree): 0.183819
Internal energy at 0 K (Hartree): -424.215681
Internal energy at 298.15 K (Hartree): -424.207075
Enthalpy at 298.15 K (Hartree): -424.206131
Free energy at 298.15 K (Hartree): -424.250371
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1980.3198850871
Atomization energy at 298.15 K (kcal/mol): -1993.58354282
Atomization enthalpy at 298.15 K (kcal/mol): -2005.4384428481
Atomization free energy at 298.15 K (kcal/mol): -1839.206288676