Molecule SMILES: CC1CNC(CN1)C#N
Rotational constants A, B, C (GHz): 4.33862, 0.95856, 0.82791
Dipole moment mu (Debye): 4.3132
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1390.1561
Zero-point vibrational energy (Hartree): 0.173426
Internal energy at 0 K (Hartree): -399.338
Internal energy at 298.15 K (Hartree): -399.329259
Enthalpy at 298.15 K (Hartree): -399.328315
Free energy at 298.15 K (Hartree): -399.371245
Heat capacity at 298.15 K (cal/mol K): 33.487
Atomization energy at 0 K (kcal/mol): -1884.2727300381
Atomization energy at 298.15 K (kcal/mol): -1896.562493803
Atomization enthalpy at 298.15 K (kcal/mol): -1907.824397826
Atomization free energy at 298.15 K (kcal/mol): -1748.525590595