Molecule SMILES: C1OCC1C1CCOC1
Rotational constants A, B, C (GHz): 3.8933, 0.99959, 0.87897
Dipole moment mu (Debye): 1.6303
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1353.4175
Zero-point vibrational energy (Hartree): 0.184303
Internal energy at 0 K (Hartree): -424.203734
Internal energy at 298.15 K (Hartree): -424.195118
Enthalpy at 298.15 K (Hartree): -424.194174
Free energy at 298.15 K (Hartree): -424.238918
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1972.8230350641
Atomization energy at 298.15 K (kcal/mol): -1986.0804177071
Atomization enthalpy at 298.15 K (kcal/mol): -1997.935317735
Atomization free energy at 298.15 K (kcal/mol): -1832.0194280991