Molecule SMILES: N=C1C=CN(C=O)N=C1
Rotational constants A, B, C (GHz): 5.17592, 1.0923, 0.90196
Dipole moment mu (Debye): 2.1453
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1194.0829
Zero-point vibrational energy (Hartree): 0.102873
Internal energy at 0 K (Hartree): -432.886723
Internal energy at 298.15 K (Hartree): -432.879552
Enthalpy at 298.15 K (Hartree): -432.878608
Free energy at 298.15 K (Hartree): -432.918656
Heat capacity at 298.15 K (cal/mol K): 26.791
Atomization energy at 0 K (kcal/mol): -1465.444358024
Atomization energy at 298.15 K (kcal/mol): -1473.387366946
Atomization enthalpy at 298.15 K (kcal/mol): -1481.091294939
Atomization free energy at 298.15 K (kcal/mol): -1368.730788417