Molecule SMILES: N=C1NC(=O)C=CN=C1
Rotational constants A, B, C (GHz): 2.39376, 1.78671, 1.02308
Dipole moment mu (Debye): 2.5697
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.1058
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 1070.9953
Zero-point vibrational energy (Hartree): 0.103589
Internal energy at 0 K (Hartree): -432.904282
Internal energy at 298.15 K (Hartree): -432.89692
Enthalpy at 298.15 K (Hartree): -432.895976
Free energy at 298.15 K (Hartree): -432.937549
Heat capacity at 298.15 K (cal/mol K): 27.043
Atomization energy at 0 K (kcal/mol): -1476.462788555
Atomization energy at 298.15 K (kcal/mol): -1484.285943258
Atomization enthalpy at 298.15 K (kcal/mol): -1491.989871251
Atomization free energy at 298.15 K (kcal/mol): -1380.586315954