Molecule SMILES: C1OC2CC1COCC2
Rotational constants A, B, C (GHz): 2.29505, 1.94268, 1.45805
Dipole moment mu (Debye): 0.9347
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 995.0731
Zero-point vibrational energy (Hartree): 0.186598
Internal energy at 0 K (Hartree): -424.237547
Internal energy at 298.15 K (Hartree): -424.23019
Enthalpy at 298.15 K (Hartree): -424.229246
Free energy at 298.15 K (Hartree): -424.269223
Heat capacity at 298.15 K (cal/mol K): 29.909
Atomization energy at 0 K (kcal/mol): -1994.0409968811
Atomization energy at 298.15 K (kcal/mol): -2008.0884133551
Atomization enthalpy at 298.15 K (kcal/mol): -2019.943313383
Atomization free energy at 298.15 K (kcal/mol): -1851.0360883441