Molecule SMILES: N=C1NC(=O)N=CN=C1
Rotational constants A, B, C (GHz): 2.55838, 1.79865, 1.1449
Dipole moment mu (Debye): 3.777
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.1051
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 992.3334
Zero-point vibrational energy (Hartree): 0.091437
Internal energy at 0 K (Hartree): -448.955666
Internal energy at 298.15 K (Hartree): -448.948516
Enthalpy at 298.15 K (Hartree): -448.947572
Free energy at 298.15 K (Hartree): -448.987729
Heat capacity at 298.15 K (cal/mol K): 26.352
Atomization energy at 0 K (kcal/mol): -1360.102539667
Atomization energy at 298.15 K (kcal/mol): -1367.169546025
Atomization enthalpy at 298.15 K (kcal/mol): -1374.280478013
Atomization free energy at 298.15 K (kcal/mol): -1269.847920197