Molecule SMILES: N=C1C=CNC=NC1=O
Rotational constants A, B, C (GHz): 2.70684, 1.74458, 1.07524
Dipole moment mu (Debye): 6.9527
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1033.5763
Zero-point vibrational energy (Hartree): 0.104077
Internal energy at 0 K (Hartree): -432.901612
Internal energy at 298.15 K (Hartree): -432.894354
Enthalpy at 298.15 K (Hartree): -432.893409
Free energy at 298.15 K (Hartree): -432.934612
Heat capacity at 298.15 K (cal/mol K): 26.929
Atomization energy at 0 K (kcal/mol): -1474.787339525
Atomization energy at 298.15 K (kcal/mol): -1482.675755164
Atomization enthalpy at 298.15 K (kcal/mol): -1490.379055648
Atomization free energy at 298.15 K (kcal/mol): -1378.743322021