Molecule SMILES: CC1(CNCCN1)C#N
Rotational constants A, B, C (GHz): 2.25954, 1.45097, 1.35435
Dipole moment mu (Debye): 3.7189
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1101.287
Zero-point vibrational energy (Hartree): 0.173395
Internal energy at 0 K (Hartree): -399.33791
Internal energy at 298.15 K (Hartree): -399.329244
Enthalpy at 298.15 K (Hartree): -399.3283
Free energy at 298.15 K (Hartree): -399.370714
Heat capacity at 298.15 K (cal/mol K): 33.744
Atomization energy at 0 K (kcal/mol): -1884.2162542281
Atomization energy at 298.15 K (kcal/mol): -1896.5530811681
Atomization enthalpy at 298.15 K (kcal/mol): -1907.814985191
Atomization free energy at 298.15 K (kcal/mol): -1748.1923833161