Molecule SMILES: c1c(c[nH]c1CC#N)N
Rotational constants A, B, C (GHz): 5.48503, 0.8781, 0.78447
Dipole moment mu (Debye): 2.5121
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1395.1712
Zero-point vibrational energy (Hartree): 0.125878
Internal energy at 0 K (Hartree): -396.974609
Internal energy at 298.15 K (Hartree): -396.965934
Enthalpy at 298.15 K (Hartree): -396.96499
Free energy at 298.15 K (Hartree): -397.008717
Heat capacity at 298.15 K (cal/mol K): 31.79
Atomization energy at 0 K (kcal/mol): -1656.926846847
Atomization energy at 298.15 K (kcal/mol): -1665.70381523
Atomization enthalpy at 298.15 K (kcal/mol): -1674.593735233
Atomization free energy at 298.15 K (kcal/mol): -1548.463171215