Molecule SMILES: N=C1NC(C=O)=CN=C1
Rotational constants A, B, C (GHz): 3.01692, 1.40215, 0.95725
Dipole moment mu (Debye): 2.1997
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0999
HOMO-LUMO gap (Hartree): 0.1244
Electronic spatial extent r2 (Bohr^2): 1132.1175
Zero-point vibrational energy (Hartree): 0.103051
Internal energy at 0 K (Hartree): -432.910612
Internal energy at 298.15 K (Hartree): -432.903344
Enthalpy at 298.15 K (Hartree): -432.902399
Free energy at 298.15 K (Hartree): -432.942656
Heat capacity at 298.15 K (cal/mol K): 27.15
Atomization energy at 0 K (kcal/mol): -1480.434920525
Atomization energy at 298.15 K (kcal/mol): -1488.317061074
Atomization enthalpy at 298.15 K (kcal/mol): -1496.020361558
Atomization free energy at 298.15 K (kcal/mol): -1383.791004417