Molecule SMILES: NC1C2CC2C1(N)C#N
Rotational constants A, B, C (GHz): 2.45379, 1.44904, 1.29166
Dipole moment mu (Debye): 2.8744
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1069.7454
Zero-point vibrational energy (Hartree): 0.148963
Internal energy at 0 K (Hartree): -398.100183
Internal energy at 298.15 K (Hartree): -398.091459
Enthalpy at 298.15 K (Hartree): -398.090515
Free energy at 298.15 K (Hartree): -398.133107
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -1735.3830420991
Atomization energy at 298.15 K (kcal/mol): -1745.906368029
Atomization enthalpy at 298.15 K (kcal/mol): -1755.982280042
Atomization free energy at 298.15 K (kcal/mol): -1612.805434039