Molecule SMILES: c1cnn(c1)CCC#N
Rotational constants A, B, C (GHz): 6.72758, 0.76683, 0.71908
Dipole moment mu (Debye): 3.7703
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1497.7273
Zero-point vibrational energy (Hartree): 0.126577
Internal energy at 0 K (Hartree): -396.964896
Internal energy at 298.15 K (Hartree): -396.956842
Enthalpy at 298.15 K (Hartree): -396.955898
Free energy at 298.15 K (Hartree): -396.998972
Heat capacity at 298.15 K (cal/mol K): 28.603
Atomization energy at 0 K (kcal/mol): -1650.83185193
Atomization energy at 298.15 K (kcal/mol): -1659.998503402
Atomization enthalpy at 298.15 K (kcal/mol): -1668.888423405
Atomization free energy at 298.15 K (kcal/mol): -1542.34809601