Molecule SMILES: C1OCC2COCC1C2
Rotational constants A, B, C (GHz): 2.24864, 1.94814, 1.64463
Dipole moment mu (Debye): 2.2977
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 963.6805
Zero-point vibrational energy (Hartree): 0.186915
Internal energy at 0 K (Hartree): -424.236852
Internal energy at 298.15 K (Hartree): -424.229752
Enthalpy at 298.15 K (Hartree): -424.228808
Free energy at 298.15 K (Hartree): -424.267936
Heat capacity at 298.15 K (cal/mol K): 29.481
Atomization energy at 0 K (kcal/mol): -1993.6048781261
Atomization energy at 298.15 K (kcal/mol): -2007.813564413
Atomization enthalpy at 298.15 K (kcal/mol): -2019.668464441
Atomization free energy at 298.15 K (kcal/mol): -1850.228484261