Molecule SMILES: CC1N(C)CC1(N)C#N
Rotational constants A, B, C (GHz): 2.47874, 1.31698, 1.09095
Dipole moment mu (Debye): 4.8614
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1208.1318
Zero-point vibrational energy (Hartree): 0.170028
Internal energy at 0 K (Hartree): -399.309323
Internal energy at 298.15 K (Hartree): -399.299498
Enthalpy at 298.15 K (Hartree): -399.298554
Free energy at 298.15 K (Hartree): -399.343464
Heat capacity at 298.15 K (cal/mol K): 36.475
Atomization energy at 0 K (kcal/mol): -1866.277654445
Atomization energy at 298.15 K (kcal/mol): -1877.8871984541
Atomization enthalpy at 298.15 K (kcal/mol): -1889.149102477
Atomization free energy at 298.15 K (kcal/mol): -1731.092763066