Molecule SMILES: NC1=NCC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.09675, 1.49979, 1.097
Dipole moment mu (Debye): 1.653
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 1073.5504
Zero-point vibrational energy (Hartree): 0.125812
Internal energy at 0 K (Hartree): -434.074401
Internal energy at 298.15 K (Hartree): -434.066388
Enthalpy at 298.15 K (Hartree): -434.065444
Free energy at 298.15 K (Hartree): -434.106935
Heat capacity at 298.15 K (cal/mol K): 30.39
Atomization energy at 0 K (kcal/mol): -1582.871372212
Atomization energy at 298.15 K (kcal/mol): -1592.063124044
Atomization enthalpy at 298.15 K (kcal/mol): -1600.953044047
Atomization free energy at 298.15 K (kcal/mol): -1473.163973742