Molecule SMILES: c1c(nno1)NCC#N
Rotational constants A, B, C (GHz): 3.82615, 1.04982, 0.92638
Dipole moment mu (Debye): 4.1305
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1196.899
Zero-point vibrational energy (Hartree): 0.089691
Internal energy at 0 K (Hartree): -448.896144
Internal energy at 298.15 K (Hartree): -448.888407
Enthalpy at 298.15 K (Hartree): -448.887463
Free energy at 298.15 K (Hartree): -448.929754
Heat capacity at 298.15 K (cal/mol K): 27.185
Atomization energy at 0 K (kcal/mol): -1322.751948969
Atomization energy at 298.15 K (kcal/mol): -1329.450607544
Atomization enthalpy at 298.15 K (kcal/mol): -1336.561539532
Atomization free energy at 298.15 K (kcal/mol): -1233.468085922