Molecule SMILES: N=C1NC=NC(C=O)=C1
Rotational constants A, B, C (GHz): 3.16937, 1.31078, 0.92728
Dipole moment mu (Debye): 5.4439
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0851
HOMO-LUMO gap (Hartree): 0.1476
Electronic spatial extent r2 (Bohr^2): 1163.4024
Zero-point vibrational energy (Hartree): 0.103044
Internal energy at 0 K (Hartree): -432.916303
Internal energy at 298.15 K (Hartree): -432.908986
Enthalpy at 298.15 K (Hartree): -432.908042
Free energy at 298.15 K (Hartree): -432.948398
Heat capacity at 298.15 K (cal/mol K): 27.223
Atomization energy at 0 K (kcal/mol): -1484.006074244
Atomization energy at 298.15 K (kcal/mol): -1491.857466852
Atomization enthalpy at 298.15 K (kcal/mol): -1499.561394845
Atomization free energy at 298.15 K (kcal/mol): -1387.394161095