Molecule SMILES: N=C1OC2CNC2=C1
Rotational constants A, B, C (GHz): 5.75157, 1.73265, 1.41847
Dipole moment mu (Debye): 4.1849
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 837.3234
Zero-point vibrational energy (Hartree): 0.108961
Internal energy at 0 K (Hartree): -378.685733
Internal energy at 298.15 K (Hartree): -378.67947
Enthalpy at 298.15 K (Hartree): -378.678526
Free energy at 298.15 K (Hartree): -378.716124
Heat capacity at 298.15 K (cal/mol K): 24.271
Atomization energy at 0 K (kcal/mol): -1391.7735464061
Atomization energy at 298.15 K (kcal/mol): -1400.2863335
Atomization enthalpy at 298.15 K (kcal/mol): -1407.990889002
Atomization free energy at 298.15 K (kcal/mol): -1296.842102359