Molecule SMILES: C1CC2CCOCC2O1
Rotational constants A, B, C (GHz): 3.17588, 1.40236, 1.04102
Dipole moment mu (Debye): 2.1798
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1168.3679
Zero-point vibrational energy (Hartree): 0.186293
Internal energy at 0 K (Hartree): -424.236618
Internal energy at 298.15 K (Hartree): -424.229036
Enthalpy at 298.15 K (Hartree): -424.228092
Free energy at 298.15 K (Hartree): -424.268714
Heat capacity at 298.15 K (cal/mol K): 30.223
Atomization energy at 0 K (kcal/mol): -1993.4580410201
Atomization energy at 298.15 K (kcal/mol): -2007.3642679691
Atomization enthalpy at 298.15 K (kcal/mol): -2019.219167997
Atomization free energy at 298.15 K (kcal/mol): -1850.716686263