Molecule SMILES: OCC(O)C12CC1CC2
Rotational constants A, B, C (GHz): 3.41742, 1.02248, 0.89845
Dipole moment mu (Debye): 2.0989
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1355.0165
Zero-point vibrational energy (Hartree): 0.18237
Internal energy at 0 K (Hartree): -424.188997
Internal energy at 298.15 K (Hartree): -424.179851
Enthalpy at 298.15 K (Hartree): -424.178907
Free energy at 298.15 K (Hartree): -424.223254
Heat capacity at 298.15 K (cal/mol K): 35.007
Atomization energy at 0 K (kcal/mol): -1963.575434931
Atomization energy at 298.15 K (kcal/mol): -1976.500237804
Atomization enthalpy at 298.15 K (kcal/mol): -1988.355137832
Atomization free energy at 298.15 K (kcal/mol): -1822.190127123