Molecule SMILES: CCC1CNC1(C)C#N
Rotational constants A, B, C (GHz): 2.65244, 1.07217, 1.02792
Dipole moment mu (Debye): 3.2484
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1324.7861
Zero-point vibrational energy (Hartree): 0.182165
Internal energy at 0 K (Hartree): -383.272367
Internal energy at 298.15 K (Hartree): -383.262544
Enthalpy at 298.15 K (Hartree): -383.2616
Free energy at 298.15 K (Hartree): -383.306926
Heat capacity at 298.15 K (cal/mol K): 36.262
Atomization energy at 0 K (kcal/mol): -1991.691603185
Atomization energy at 298.15 K (kcal/mol): -2004.1915824651
Atomization enthalpy at 298.15 K (kcal/mol): -2016.046482493
Atomization free energy at 298.15 K (kcal/mol): -1850.391636601