Molecule SMILES: N=C1NC(=N)C(=O)C=C1
Rotational constants A, B, C (GHz): 3.14233, 1.49902, 1.01488
Dipole moment mu (Debye): 3.632
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.1113
HOMO-LUMO gap (Hartree): 0.1399
Electronic spatial extent r2 (Bohr^2): 1078.8145
Zero-point vibrational energy (Hartree): 0.103903
Internal energy at 0 K (Hartree): -432.919637
Internal energy at 298.15 K (Hartree): -432.912435
Enthalpy at 298.15 K (Hartree): -432.91149
Free energy at 298.15 K (Hartree): -432.951533
Heat capacity at 298.15 K (cal/mol K): 27.432
Atomization energy at 0 K (kcal/mol): -1486.09818925
Atomization energy at 298.15 K (kcal/mol): -1494.021745393
Atomization enthalpy at 298.15 K (kcal/mol): -1501.725045877
Atomization free energy at 298.15 K (kcal/mol): -1389.36140181