Molecule SMILES: CCC1(NCC1C)C#N
Rotational constants A, B, C (GHz): 2.03658, 1.43331, 1.1452
Dipole moment mu (Debye): 3.1318
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1221.1784
Zero-point vibrational energy (Hartree): 0.182421
Internal energy at 0 K (Hartree): -383.272713
Internal energy at 298.15 K (Hartree): -383.262952
Enthalpy at 298.15 K (Hartree): -383.262007
Free energy at 298.15 K (Hartree): -383.307123
Heat capacity at 298.15 K (cal/mol K): 36.167
Atomization energy at 0 K (kcal/mol): -1991.908721299
Atomization energy at 298.15 K (kcal/mol): -2004.447606137
Atomization enthalpy at 298.15 K (kcal/mol): -2016.301878656
Atomization free energy at 298.15 K (kcal/mol): -1850.515255874