Molecule SMILES: CCC1C(C)NC1C#N
Rotational constants A, B, C (GHz): 2.09293, 1.38854, 0.95483
Dipole moment mu (Debye): 4.5373
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1304.5973
Zero-point vibrational energy (Hartree): 0.182638
Internal energy at 0 K (Hartree): -383.270847
Internal energy at 298.15 K (Hartree): -383.261175
Enthalpy at 298.15 K (Hartree): -383.26023
Free energy at 298.15 K (Hartree): -383.305399
Heat capacity at 298.15 K (cal/mol K): 35.725
Atomization energy at 0 K (kcal/mol): -1990.737789505
Atomization energy at 298.15 K (kcal/mol): -2003.332522644
Atomization enthalpy at 298.15 K (kcal/mol): -2015.186795163
Atomization free energy at 298.15 K (kcal/mol): -1849.4334303581