Molecule SMILES: C(#N)C(=N)N
Rotational constants A, B, C (GHz): 10.68423, 4.3198, 3.07993
Dipole moment mu (Debye): 5.1815
Isotropic polarizability alpha (Bohr^3): 38.31
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 384.5574
Zero-point vibrational energy (Hartree): 0.056619
Internal energy at 0 K (Hartree): -242.19573
Internal energy at 298.15 K (Hartree): -242.190591
Enthalpy at 298.15 K (Hartree): -242.189646
Free energy at 298.15 K (Hartree): -242.223513
Heat capacity at 298.15 K (cal/mol K): 17.465
Atomization energy at 0 K (kcal/mol): -784.250708056
Atomization energy at 298.15 K (kcal/mol): -788.135616275
Atomization enthalpy at 298.15 K (kcal/mol): -792.283450765
Atomization free energy at 298.15 K (kcal/mol): -735.068435163