Molecule SMILES: CN1CC(C1)(C#N)N
Rotational constants A, B, C (GHz): 3.79876, 1.43914, 1.25653
Dipole moment mu (Debye): 2.301
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1012.8633
Zero-point vibrational energy (Hartree): 0.142225
Internal energy at 0 K (Hartree): -360.020447
Internal energy at 298.15 K (Hartree): -360.012096
Enthalpy at 298.15 K (Hartree): -360.011152
Free energy at 298.15 K (Hartree): -360.05302
Heat capacity at 298.15 K (cal/mol K): 30.586
Atomization energy at 0 K (kcal/mol): -1589.196035423
Atomization energy at 298.15 K (kcal/mol): -1599.064241957
Atomization enthalpy at 298.15 K (kcal/mol): -1608.547785474
Atomization free energy at 298.15 K (kcal/mol): -1475.525290109