Molecule SMILES: CCc1cn[nH]c1C#N
Rotational constants A, B, C (GHz): 1.92282, 1.68987, 0.96005
Dipole moment mu (Debye): 2.2079
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1199.5263
Zero-point vibrational energy (Hartree): 0.126235
Internal energy at 0 K (Hartree): -396.974241
Internal energy at 298.15 K (Hartree): -396.965805
Enthalpy at 298.15 K (Hartree): -396.964861
Free energy at 298.15 K (Hartree): -397.009308
Heat capacity at 298.15 K (cal/mol K): 30.011
Atomization energy at 0 K (kcal/mol): -1656.695923535
Atomization energy at 298.15 K (kcal/mol): -1665.622866569
Atomization enthalpy at 298.15 K (kcal/mol): -1674.512786572
Atomization free energy at 298.15 K (kcal/mol): -1548.834029034