Molecule SMILES: N1C2C3OC4C1C2OC34
Rotational constants A, B, C (GHz): 2.72595, 2.62131, 2.03367
Dipole moment mu (Debye): 0.6383
Isotropic polarizability alpha (Bohr^3): 64.5
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 745.1672
Zero-point vibrational energy (Hartree): 0.129533
Internal energy at 0 K (Hartree): -437.837056
Internal energy at 298.15 K (Hartree): -437.83205
Enthalpy at 298.15 K (Hartree): -437.831106
Free energy at 298.15 K (Hartree): -437.866197
Heat capacity at 298.15 K (cal/mol K): 22.643
Atomization energy at 0 K (kcal/mol): -1594.8103584461
Atomization energy at 298.15 K (kcal/mol): -1605.88965735
Atomization enthalpy at 298.15 K (kcal/mol): -1614.779577353
Atomization free energy at 298.15 K (kcal/mol): -1483.334012105