Molecule SMILES: c1ncn(n1)CC#N
Rotational constants A, B, C (GHz): 5.86146, 1.33688, 1.2774
Dipole moment mu (Debye): 3.4624
Isotropic polarizability alpha (Bohr^3): 59.36
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 918.6362
Zero-point vibrational energy (Hartree): 0.086482
Internal energy at 0 K (Hartree): -373.726742
Internal energy at 298.15 K (Hartree): -373.720166
Enthalpy at 298.15 K (Hartree): -373.719221
Free energy at 298.15 K (Hartree): -373.758815
Heat capacity at 298.15 K (cal/mol K): 22.538
Atomization energy at 0 K (kcal/mol): -1256.974573062
Atomization energy at 298.15 K (kcal/mol): -1263.513216842
Atomization enthalpy at 298.15 K (kcal/mol): -1270.031152825
Atomization free energy at 298.15 K (kcal/mol): -1176.109370759