Molecule SMILES: N=C1N=CNC(=O)C=N1
Rotational constants A, B, C (GHz): 3.19509, 1.51873, 1.15248
Dipole moment mu (Debye): 4.3436
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0878
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 999.5648
Zero-point vibrational energy (Hartree): 0.091579
Internal energy at 0 K (Hartree): -448.957871
Internal energy at 298.15 K (Hartree): -448.950803
Enthalpy at 298.15 K (Hartree): -448.949859
Free energy at 298.15 K (Hartree): -448.989857
Heat capacity at 298.15 K (cal/mol K): 26.201
Atomization energy at 0 K (kcal/mol): -1361.486197012
Atomization energy at 298.15 K (kcal/mol): -1368.604659108
Atomization enthalpy at 298.15 K (kcal/mol): -1375.715591096
Atomization free energy at 298.15 K (kcal/mol): -1271.183259349