Molecule SMILES: NC1(CC#N)CN2CC12
Rotational constants A, B, C (GHz): 3.92078, 1.08979, 1.03256
Dipole moment mu (Debye): 3.1763
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1189.0181
Zero-point vibrational energy (Hartree): 0.148338
Internal energy at 0 K (Hartree): -398.087633
Internal energy at 298.15 K (Hartree): -398.079158
Enthalpy at 298.15 K (Hartree): -398.078214
Free energy at 298.15 K (Hartree): -398.120802
Heat capacity at 298.15 K (cal/mol K): 32.162
Atomization energy at 0 K (kcal/mol): -1727.507804149
Atomization energy at 298.15 K (kcal/mol): -1738.18737982
Atomization enthalpy at 298.15 K (kcal/mol): -1748.263291833
Atomization free energy at 298.15 K (kcal/mol): -1605.083935794