Molecule SMILES: NC1CN2CC2C1C#N
Rotational constants A, B, C (GHz): 2.7208, 1.53288, 1.23547
Dipole moment mu (Debye): 3.3463
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1045.408
Zero-point vibrational energy (Hartree): 0.150582
Internal energy at 0 K (Hartree): -398.114932
Internal energy at 298.15 K (Hartree): -398.107034
Enthalpy at 298.15 K (Hartree): -398.10609
Free energy at 298.15 K (Hartree): -398.147184
Heat capacity at 298.15 K (cal/mol K): 30.676
Atomization energy at 0 K (kcal/mol): -1744.63817234
Atomization energy at 298.15 K (kcal/mol): -1755.679820704
Atomization enthalpy at 298.15 K (kcal/mol): -1765.755732717
Atomization free energy at 298.15 K (kcal/mol): -1621.638878232