Molecule SMILES: N1C2C1C1OC2C2OC12
Rotational constants A, B, C (GHz): 3.38754, 1.89101, 1.81827
Dipole moment mu (Debye): 3.6095
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 808.8818
Zero-point vibrational energy (Hartree): 0.127391
Internal energy at 0 K (Hartree): -437.813864
Internal energy at 298.15 K (Hartree): -437.808172
Enthalpy at 298.15 K (Hartree): -437.807228
Free energy at 298.15 K (Hartree): -437.843598
Heat capacity at 298.15 K (cal/mol K): 24.74
Atomization energy at 0 K (kcal/mol): -1580.2571697181
Atomization energy at 298.15 K (kcal/mol): -1590.905997448
Atomization enthalpy at 298.15 K (kcal/mol): -1599.795917451
Atomization free energy at 298.15 K (kcal/mol): -1469.152936214