Molecule SMILES: N=C1C=NNC(=O)C=N1
Rotational constants A, B, C (GHz): 3.33559, 1.44815, 1.04435
Dipole moment mu (Debye): 0.5797
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0987
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1051.6573
Zero-point vibrational energy (Hartree): 0.091292
Internal energy at 0 K (Hartree): -448.923863
Internal energy at 298.15 K (Hartree): -448.916661
Enthalpy at 298.15 K (Hartree): -448.915717
Free energy at 298.15 K (Hartree): -448.956431
Heat capacity at 298.15 K (cal/mol K): 26.394
Atomization energy at 0 K (kcal/mol): -1340.14587094
Atomization energy at 298.15 K (kcal/mol): -1347.18024683
Atomization enthalpy at 298.15 K (kcal/mol): -1354.291178818
Atomization free energy at 298.15 K (kcal/mol): -1250.208143515