Molecule SMILES: C1C2OC1C1=C2OC=N1
Rotational constants A, B, C (GHz): 4.30985, 1.60267, 1.40147
Dipole moment mu (Debye): 2.1157
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 888.3885
Zero-point vibrational energy (Hartree): 0.10378
Internal energy at 0 K (Hartree): -436.630148
Internal energy at 298.15 K (Hartree): -436.624232
Enthalpy at 298.15 K (Hartree): -436.623287
Free energy at 298.15 K (Hartree): -436.66086
Heat capacity at 298.15 K (cal/mol K): 23.452
Atomization energy at 0 K (kcal/mol): -1465.3163461881
Atomization energy at 298.15 K (kcal/mol): -1474.047506414
Atomization enthalpy at 298.15 K (kcal/mol): -1481.750806898
Atomization free energy at 298.15 K (kcal/mol): -1368.196778258