Molecule SMILES: CC12NC1CC2(N)C#N
Rotational constants A, B, C (GHz): 2.43043, 1.53097, 1.35061
Dipole moment mu (Debye): 3.9465
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1044.4044
Zero-point vibrational energy (Hartree): 0.147995
Internal energy at 0 K (Hartree): -398.097014
Internal energy at 298.15 K (Hartree): -398.088322
Enthalpy at 298.15 K (Hartree): -398.087378
Free energy at 298.15 K (Hartree): -398.129806
Heat capacity at 298.15 K (cal/mol K): 33.439
Atomization energy at 0 K (kcal/mol): -1733.394466078
Atomization energy at 298.15 K (kcal/mol): -1743.9378722961
Atomization enthalpy at 298.15 K (kcal/mol): -1754.013784309
Atomization free energy at 298.15 K (kcal/mol): -1610.73402683