Molecule SMILES: CC1(CCN1CC#N)C
Rotational constants A, B, C (GHz): 2.99572, 1.01854, 0.94338
Dipole moment mu (Debye): 4.665
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1353.6913
Zero-point vibrational energy (Hartree): 0.181236
Internal energy at 0 K (Hartree): -383.267479
Internal energy at 298.15 K (Hartree): -383.25776
Enthalpy at 298.15 K (Hartree): -383.256816
Free energy at 298.15 K (Hartree): -383.302061
Heat capacity at 298.15 K (cal/mol K): 36.13
Atomization energy at 0 K (kcal/mol): -1988.624339193
Atomization energy at 298.15 K (kcal/mol): -2001.1895794091
Atomization enthalpy at 298.15 K (kcal/mol): -2013.044479437
Atomization free energy at 298.15 K (kcal/mol): -1847.338805316