Molecule SMILES: c1nc(no1)NCC#N
Rotational constants A, B, C (GHz): 7.63152, 0.77806, 0.71206
Dipole moment mu (Debye): 3.1469
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1439.7189
Zero-point vibrational energy (Hartree): 0.090614
Internal energy at 0 K (Hartree): -448.928589
Internal energy at 298.15 K (Hartree): -448.920862
Enthalpy at 298.15 K (Hartree): -448.919918
Free energy at 298.15 K (Hartree): -448.962167
Heat capacity at 298.15 K (cal/mol K): 26.759
Atomization energy at 0 K (kcal/mol): -1343.111478474
Atomization energy at 298.15 K (kcal/mol): -1349.816412139
Atomization enthalpy at 298.15 K (kcal/mol): -1356.927344127
Atomization free energy at 298.15 K (kcal/mol): -1253.807535139