Molecule SMILES: c1conc1C(=N)N
Rotational constants A, B, C (GHz): 5.14024, 1.61554, 1.23355
Dipole moment mu (Debye): 2.1607
Isotropic polarizability alpha (Bohr^3): 61.44
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 901.6794
Zero-point vibrational energy (Hartree): 0.097345
Internal energy at 0 K (Hartree): -394.782318
Internal energy at 298.15 K (Hartree): -394.775483
Enthalpy at 298.15 K (Hartree): -394.774539
Free energy at 298.15 K (Hartree): -394.813879
Heat capacity at 298.15 K (cal/mol K): 25.368
Atomization energy at 0 K (kcal/mol): -1303.777331827
Atomization energy at 298.15 K (kcal/mol): -1311.04200352
Atomization enthalpy at 298.15 K (kcal/mol): -1318.153563017
Atomization free energy at 298.15 K (kcal/mol): -1215.957447277