Molecule SMILES: CC1(C#N)C2NCC12N
Rotational constants A, B, C (GHz): 2.58395, 1.52989, 1.20176
Dipole moment mu (Debye): 3.426
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1076.2235
Zero-point vibrational energy (Hartree): 0.14795
Internal energy at 0 K (Hartree): -398.088068
Internal energy at 298.15 K (Hartree): -398.079093
Enthalpy at 298.15 K (Hartree): -398.078148
Free energy at 298.15 K (Hartree): -398.121288
Heat capacity at 298.15 K (cal/mol K): 33.713
Atomization energy at 0 K (kcal/mol): -1727.780770564
Atomization energy at 298.15 K (kcal/mol): -1738.146591735
Atomization enthalpy at 298.15 K (kcal/mol): -1748.221876239
Atomization free energy at 298.15 K (kcal/mol): -1605.388905168