Molecule SMILES: CC1=CN(C=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.61768, 1.21482, 0.91461
Dipole moment mu (Debye): 6.7039
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1226.7413
Zero-point vibrational energy (Hartree): 0.123927
Internal energy at 0 K (Hartree): -434.115329
Internal energy at 298.15 K (Hartree): -434.106471
Enthalpy at 298.15 K (Hartree): -434.105527
Free energy at 298.15 K (Hartree): -434.149167
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -1608.554060564
Atomization energy at 298.15 K (kcal/mol): -1617.215567291
Atomization enthalpy at 298.15 K (kcal/mol): -1626.105487294
Atomization free energy at 298.15 K (kcal/mol): -1499.66493383