Molecule SMILES: CC1C2(N)CNC12C#N
Rotational constants A, B, C (GHz): 2.12978, 1.44489, 1.30864
Dipole moment mu (Debye): 5.1373
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1107.1314
Zero-point vibrational energy (Hartree): 0.148202
Internal energy at 0 K (Hartree): -398.093378
Internal energy at 298.15 K (Hartree): -398.084469
Enthalpy at 298.15 K (Hartree): -398.083525
Free energy at 298.15 K (Hartree): -398.12659
Heat capacity at 298.15 K (cal/mol K): 33.684
Atomization energy at 0 K (kcal/mol): -1731.112843354
Atomization energy at 298.15 K (kcal/mol): -1741.5200801191
Atomization enthalpy at 298.15 K (kcal/mol): -1751.595992132
Atomization free energy at 298.15 K (kcal/mol): -1608.715957886