Molecule SMILES: CC1=NC(C=O)C(=N)N1
Rotational constants A, B, C (GHz): 2.67877, 1.40413, 1.06783
Dipole moment mu (Debye): 4.7326
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1138.8855
Zero-point vibrational energy (Hartree): 0.123518
Internal energy at 0 K (Hartree): -434.103074
Internal energy at 298.15 K (Hartree): -434.094293
Enthalpy at 298.15 K (Hartree): -434.093349
Free energy at 298.15 K (Hartree): -434.137212
Heat capacity at 298.15 K (cal/mol K): 31.195
Atomization energy at 0 K (kcal/mol): -1600.863937769
Atomization energy at 298.15 K (kcal/mol): -1609.573762689
Atomization enthalpy at 298.15 K (kcal/mol): -1618.463682692
Atomization free energy at 298.15 K (kcal/mol): -1492.163063735