Molecule SMILES: CC1CN(C)C(=N1)C#N
Rotational constants A, B, C (GHz): 2.85088, 1.27555, 0.93313
Dipole moment mu (Debye): 4.9456
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1259.1036
Zero-point vibrational energy (Hartree): 0.148086
Internal energy at 0 K (Hartree): -398.155405
Internal energy at 298.15 K (Hartree): -398.146356
Enthalpy at 298.15 K (Hartree): -398.145412
Free energy at 298.15 K (Hartree): -398.189316
Heat capacity at 298.15 K (cal/mol K): 32.498
Atomization energy at 0 K (kcal/mol): -1770.035344097
Atomization energy at 298.15 K (kcal/mol): -1780.3547296021
Atomization enthalpy at 298.15 K (kcal/mol): -1790.430641615
Atomization free energy at 298.15 K (kcal/mol): -1648.0770874201