Molecule SMILES: N=C1OC2C3NC3C2=C1
Rotational constants A, B, C (GHz): 4.50503, 1.36469, 1.23098
Dipole moment mu (Debye): 4.8127
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 996.9893
Zero-point vibrational energy (Hartree): 0.114588
Internal energy at 0 K (Hartree): -416.739644
Internal energy at 298.15 K (Hartree): -416.733147
Enthalpy at 298.15 K (Hartree): -416.732202
Free energy at 298.15 K (Hartree): -416.770537
Heat capacity at 298.15 K (cal/mol K): 26.078
Atomization energy at 0 K (kcal/mol): -1521.755133157
Atomization energy at 298.15 K (kcal/mol): -1531.010263398
Atomization enthalpy at 298.15 K (kcal/mol): -1539.306559887
Atomization free energy at 298.15 K (kcal/mol): -1418.011580223