Molecule SMILES: NC1CN2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.60735, 1.65197, 1.23142
Dipole moment mu (Debye): 3.3237
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1034.11
Zero-point vibrational energy (Hartree): 0.151064
Internal energy at 0 K (Hartree): -398.100956
Internal energy at 298.15 K (Hartree): -398.093317
Enthalpy at 298.15 K (Hartree): -398.092373
Free energy at 298.15 K (Hartree): -398.132868
Heat capacity at 298.15 K (cal/mol K): 30.208
Atomization energy at 0 K (kcal/mol): -1735.868106556
Atomization energy at 298.15 K (kcal/mol): -1747.0722797511
Atomization enthalpy at 298.15 K (kcal/mol): -1757.148191764
Atomization free energy at 298.15 K (kcal/mol): -1612.655459388