Molecule SMILES: N=C1C=NOC(=N1)C#N
Rotational constants A, B, C (GHz): 3.68696, 1.31363, 0.96855
Dipole moment mu (Debye): 2.0497
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2934
LUMO energy (Hartree): -0.1033
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1083.7815
Zero-point vibrational energy (Hartree): 0.066459
Internal energy at 0 K (Hartree): -447.700548
Internal energy at 298.15 K (Hartree): -447.693511
Enthalpy at 298.15 K (Hartree): -447.692567
Free energy at 298.15 K (Hartree): -447.73263
Heat capacity at 298.15 K (cal/mol K): 25.092
Atomization energy at 0 K (kcal/mol): -1200.356318519
Atomization energy at 298.15 K (kcal/mol): -1205.717127906
Atomization enthalpy at 298.15 K (kcal/mol): -1211.642067884
Atomization free energy at 298.15 K (kcal/mol): -1123.484583492