Molecule SMILES: CN1CC(C1)(CC#N)N
Rotational constants A, B, C (GHz): 3.60048, 0.94341, 0.88874
Dipole moment mu (Debye): 3.639
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1382.1773
Zero-point vibrational energy (Hartree): 0.17075
Internal energy at 0 K (Hartree): -399.313427
Internal energy at 298.15 K (Hartree): -399.303912
Enthalpy at 298.15 K (Hartree): -399.302968
Free energy at 298.15 K (Hartree): -399.347916
Heat capacity at 298.15 K (cal/mol K): 35.267
Atomization energy at 0 K (kcal/mol): -1868.852951381
Atomization energy at 298.15 K (kcal/mol): -1880.6570231801
Atomization enthalpy at 298.15 K (kcal/mol): -1891.918927203
Atomization free energy at 298.15 K (kcal/mol): -1733.886433134