Molecule SMILES: N=C1N=NNC=CC1=O
Rotational constants A, B, C (GHz): 2.56883, 1.82692, 1.20327
Dipole moment mu (Debye): 5.973
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0806
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 967.7643
Zero-point vibrational energy (Hartree): 0.09019
Internal energy at 0 K (Hartree): -448.884702
Internal energy at 298.15 K (Hartree): -448.877413
Enthalpy at 298.15 K (Hartree): -448.876469
Free energy at 298.15 K (Hartree): -448.916843
Heat capacity at 298.15 K (cal/mol K): 26.944
Atomization energy at 0 K (kcal/mol): -1315.571990991
Atomization energy at 298.15 K (kcal/mol): -1322.551773598
Atomization enthalpy at 298.15 K (kcal/mol): -1329.662705586
Atomization free energy at 298.15 K (kcal/mol): -1225.366317223