Molecule SMILES: c1nnnn1CC#N
Rotational constants A, B, C (GHz): 6.53947, 1.36906, 1.19367
Dipole moment mu (Debye): 3.762
Isotropic polarizability alpha (Bohr^3): 55.82
HOMO energy (Hartree): -0.3014
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 911.2648
Zero-point vibrational energy (Hartree): 0.073556
Internal energy at 0 K (Hartree): -389.740401
Internal energy at 298.15 K (Hartree): -389.733867
Enthalpy at 298.15 K (Hartree): -389.732923
Free energy at 298.15 K (Hartree): -389.772769
Heat capacity at 298.15 K (cal/mol K): 21.939
Atomization energy at 0 K (kcal/mol): -1116.941547149
Atomization energy at 298.15 K (kcal/mol): -1122.617366054
Atomization enthalpy at 298.15 K (kcal/mol): -1128.542933541
Atomization free energy at 298.15 K (kcal/mol): -1042.638833968