Molecule SMILES: CN(C(=O)C#C)C(=N)N
Rotational constants A, B, C (GHz): 3.21772, 1.22548, 0.8953
Dipole moment mu (Debye): 0.8334
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1235.382
Zero-point vibrational energy (Hartree): 0.123055
Internal energy at 0 K (Hartree): -434.065985
Internal energy at 298.15 K (Hartree): -434.056561
Enthalpy at 298.15 K (Hartree): -434.055617
Free energy at 298.15 K (Hartree): -434.100484
Heat capacity at 298.15 K (cal/mol K): 34.381
Atomization energy at 0 K (kcal/mol): -1577.590256468
Atomization energy at 298.15 K (kcal/mol): -1585.896593101
Atomization enthalpy at 298.15 K (kcal/mol): -1594.786513104
Atomization free energy at 298.15 K (kcal/mol): -1469.115913183