Molecule SMILES: CNC1(CCC1N)C#N
Rotational constants A, B, C (GHz): 1.99979, 1.37641, 1.23103
Dipole moment mu (Debye): 3.7481
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1185.3466
Zero-point vibrational energy (Hartree): 0.171498
Internal energy at 0 K (Hartree): -399.312756
Internal energy at 298.15 K (Hartree): -399.303052
Enthalpy at 298.15 K (Hartree): -399.302108
Free energy at 298.15 K (Hartree): -399.347061
Heat capacity at 298.15 K (cal/mol K): 35.937
Atomization energy at 0 K (kcal/mol): -1868.431892842
Atomization energy at 298.15 K (kcal/mol): -1880.11736544
Atomization enthalpy at 298.15 K (kcal/mol): -1891.379269463
Atomization free energy at 298.15 K (kcal/mol): -1733.349912939