Molecule SMILES: CC1=NNC(=N)N=C1C
Rotational constants A, B, C (GHz): 3.00752, 1.44754, 0.98915
Dipole moment mu (Debye): 3.9862
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 1174.6417
Zero-point vibrational energy (Hartree): 0.136557
Internal energy at 0 K (Hartree): -414.207049
Internal energy at 298.15 K (Hartree): -414.198576
Enthalpy at 298.15 K (Hartree): -414.197631
Free energy at 298.15 K (Hartree): -414.240216
Heat capacity at 298.15 K (cal/mol K): 31.763
Atomization energy at 0 K (kcal/mol): -1653.838247549
Atomization energy at 298.15 K (kcal/mol): -1663.629897985
Atomization enthalpy at 298.15 K (kcal/mol): -1673.112186484
Atomization free energy at 298.15 K (kcal/mol): -1537.790498143