Molecule SMILES: CCNC1(CNC1)C#N
Rotational constants A, B, C (GHz): 2.10488, 1.27083, 0.9309
Dipole moment mu (Debye): 3.5469
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1341.6591
Zero-point vibrational energy (Hartree): 0.171492
Internal energy at 0 K (Hartree): -399.304619
Internal energy at 298.15 K (Hartree): -399.295105
Enthalpy at 298.15 K (Hartree): -399.294161
Free energy at 298.15 K (Hartree): -399.339308
Heat capacity at 298.15 K (cal/mol K): 34.718
Atomization energy at 0 K (kcal/mol): -1863.325852109
Atomization energy at 298.15 K (kcal/mol): -1875.130551417
Atomization enthalpy at 298.15 K (kcal/mol): -1886.39245544
Atomization free energy at 298.15 K (kcal/mol): -1728.484835662