Molecule SMILES: CC1C(C#N)C(C)N1C
Rotational constants A, B, C (GHz): 2.12213, 1.5355, 1.0251
Dipole moment mu (Debye): 4.3312
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1238.1572
Zero-point vibrational energy (Hartree): 0.18103
Internal energy at 0 K (Hartree): -383.276619
Internal energy at 298.15 K (Hartree): -383.266598
Enthalpy at 298.15 K (Hartree): -383.265654
Free energy at 298.15 K (Hartree): -383.311322
Heat capacity at 298.15 K (cal/mol K): 36.509
Atomization energy at 0 K (kcal/mol): -1994.359771453
Atomization energy at 298.15 K (kcal/mol): -2006.7355039511
Atomization enthalpy at 298.15 K (kcal/mol): -2018.590403979
Atomization free energy at 298.15 K (kcal/mol): -1853.1501661651