Molecule SMILES: OCC1C2COCCN12
Rotational constants A, B, C (GHz): 2.6673, 1.29337, 1.19532
Dipole moment mu (Debye): 1.7975
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1145.3007
Zero-point vibrational energy (Hartree): 0.172735
Internal energy at 0 K (Hartree): -440.23977
Internal energy at 298.15 K (Hartree): -440.231369
Enthalpy at 298.15 K (Hartree): -440.230425
Free energy at 298.15 K (Hartree): -440.272919
Heat capacity at 298.15 K (cal/mol K): 32.077
Atomization energy at 0 K (kcal/mol): -1846.8317780441
Atomization energy at 298.15 K (kcal/mol): -1859.334894869
Atomization enthalpy at 298.15 K (kcal/mol): -1870.5967988921
Atomization free energy at 298.15 K (kcal/mol): -1711.1285642311