Molecule SMILES: N=C1OCCOC1=N
Rotational constants A, B, C (GHz): 3.02448, 2.44461, 1.45822
Dipole moment mu (Debye): 5.171
Isotropic polarizability alpha (Bohr^3): 61.78
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 821.0453
Zero-point vibrational energy (Hartree): 0.108777
Internal energy at 0 K (Hartree): -415.865009
Internal energy at 298.15 K (Hartree): -415.858206
Enthalpy at 298.15 K (Hartree): -415.857262
Free energy at 298.15 K (Hartree): -415.896497
Heat capacity at 298.15 K (cal/mol K): 25.058
Atomization energy at 0 K (kcal/mol): -1367.594997127
Atomization energy at 298.15 K (kcal/mol): -1375.768301852
Atomization enthalpy at 298.15 K (kcal/mol): -1383.472857354
Atomization free energy at 298.15 K (kcal/mol): -1273.095906781