Molecule SMILES: NC(=O)N1N=CNC1=N
Rotational constants A, B, C (GHz): 2.89805, 1.65656, 1.05465
Dipole moment mu (Debye): 6.1397
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1043.3152
Zero-point vibrational energy (Hartree): 0.102375
Internal energy at 0 K (Hartree): -466.227158
Internal energy at 298.15 K (Hartree): -466.219058
Enthalpy at 298.15 K (Hartree): -466.218114
Free energy at 298.15 K (Hartree): -466.260107
Heat capacity at 298.15 K (cal/mol K): 29.78
Atomization energy at 0 K (kcal/mol): -1381.519421837
Atomization energy at 298.15 K (kcal/mol): -1388.87821988
Atomization enthalpy at 298.15 K (kcal/mol): -1396.582147873
Atomization free energy at 298.15 K (kcal/mol): -1284.827187536