Molecule SMILES: CCN1CC=CC1C#N
Rotational constants A, B, C (GHz): 2.08202, 1.49968, 0.9473
Dipole moment mu (Debye): 4.4734
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1260.9989
Zero-point vibrational energy (Hartree): 0.159438
Internal energy at 0 K (Hartree): -382.079788
Internal energy at 298.15 K (Hartree): -382.070874
Enthalpy at 298.15 K (Hartree): -382.06993
Free energy at 298.15 K (Hartree): -382.113873
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -1871.189167388
Atomization energy at 298.15 K (kcal/mol): -1882.4824468611
Atomization enthalpy at 298.15 K (kcal/mol): -1893.151354879
Atomization free energy at 298.15 K (kcal/mol): -1742.96272331