Molecule SMILES: c1c(ncnn1)N=CN
Rotational constants A, B, C (GHz): 5.76599, 0.96989, 0.83024
Dipole moment mu (Debye): 7.1525
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1604
Electronic spatial extent r2 (Bohr^2): 1290.2075
Zero-point vibrational energy (Hartree): 0.102976
Internal energy at 0 K (Hartree): -429.071566
Internal energy at 298.15 K (Hartree): -429.063738
Enthalpy at 298.15 K (Hartree): -429.062793
Free energy at 298.15 K (Hartree): -429.105158
Heat capacity at 298.15 K (cal/mol K): 27.648
Atomization energy at 0 K (kcal/mol): -1420.559894272
Atomization energy at 298.15 K (kcal/mol): -1428.090002272
Atomization enthalpy at 298.15 K (kcal/mol): -1435.793302756
Atomization free energy at 298.15 K (kcal/mol): -1324.52717193