Molecule SMILES: CNC1(CC1C)C#N
Rotational constants A, B, C (GHz): 2.46717, 1.82964, 1.2909
Dipole moment mu (Debye): 4.9781
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1020.252
Zero-point vibrational energy (Hartree): 0.152947
Internal energy at 0 K (Hartree): -343.975026
Internal energy at 298.15 K (Hartree): -343.966059
Enthalpy at 298.15 K (Hartree): -343.965115
Free energy at 298.15 K (Hartree): -344.00845
Heat capacity at 298.15 K (cal/mol K): 32.493
Atomization energy at 0 K (kcal/mol): -1709.298120478
Atomization energy at 298.15 K (kcal/mol): -1719.668961721
Atomization enthalpy at 298.15 K (kcal/mol): -1729.745501243
Atomization free energy at 298.15 K (kcal/mol): -1589.784011356