Molecule SMILES: C1C2OC3CCOC2C13
Rotational constants A, B, C (GHz): 3.04584, 1.90227, 1.61798
Dipole moment mu (Debye): 1.2833
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 899.3501
Zero-point vibrational energy (Hartree): 0.163521
Internal energy at 0 K (Hartree): -423.012284
Internal energy at 298.15 K (Hartree): -423.006005
Enthalpy at 298.15 K (Hartree): -423.005061
Free energy at 298.15 K (Hartree): -423.042548
Heat capacity at 298.15 K (cal/mol K): 27.04
Atomization energy at 0 K (kcal/mol): -1853.0290569281
Atomization energy at 298.15 K (kcal/mol): -1865.9758226161
Atomization enthalpy at 298.15 K (kcal/mol): -1876.644730634
Atomization free energy at 298.15 K (kcal/mol): -1722.5090674551