Molecule SMILES: CC1CN1CC(N)C#N
Rotational constants A, B, C (GHz): 3.28729, 0.86383, 0.72997
Dipole moment mu (Debye): 5.1518
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1556.6248
Zero-point vibrational energy (Hartree): 0.170523
Internal energy at 0 K (Hartree): -399.301571
Internal energy at 298.15 K (Hartree): -399.291662
Enthalpy at 298.15 K (Hartree): -399.290718
Free energy at 298.15 K (Hartree): -399.337055
Heat capacity at 298.15 K (cal/mol K): 35.928
Atomization energy at 0 K (kcal/mol): -1861.4132046771
Atomization energy at 298.15 K (kcal/mol): -1872.97003793
Atomization enthalpy at 298.15 K (kcal/mol): -1884.231941953
Atomization free energy at 298.15 K (kcal/mol): -1727.0710578851