Molecule SMILES: CC1NCCNC1C#N
Rotational constants A, B, C (GHz): 2.04639, 1.68613, 1.19743
Dipole moment mu (Debye): 5.2758
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1124.7533
Zero-point vibrational energy (Hartree): 0.1737
Internal energy at 0 K (Hartree): -399.337037
Internal energy at 298.15 K (Hartree): -399.328436
Enthalpy at 298.15 K (Hartree): -399.327492
Free energy at 298.15 K (Hartree): -399.369959
Heat capacity at 298.15 K (cal/mol K): 33.186
Atomization energy at 0 K (kcal/mol): -1883.668438871
Atomization energy at 298.15 K (kcal/mol): -1896.0460538961
Atomization enthalpy at 298.15 K (kcal/mol): -1907.307957919
Atomization free energy at 298.15 K (kcal/mol): -1747.718614021