Molecule SMILES: OC1C2NC1C2OC=N
Rotational constants A, B, C (GHz): 4.32235, 0.92695, 0.84562
Dipole moment mu (Debye): 4.3443
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1353.0887
Zero-point vibrational energy (Hartree): 0.136425
Internal energy at 0 K (Hartree): -455.05965
Internal energy at 298.15 K (Hartree): -455.051643
Enthalpy at 298.15 K (Hartree): -455.050699
Free energy at 298.15 K (Hartree): -455.093364
Heat capacity at 298.15 K (cal/mol K): 29.924
Atomization energy at 0 K (kcal/mol): -1585.543305534
Atomization energy at 298.15 K (kcal/mol): -1595.627375164
Atomization enthalpy at 298.15 K (kcal/mol): -1605.110291172
Atomization free energy at 298.15 K (kcal/mol): -1469.942970045