Molecule SMILES: CCN1CCC1CC#N
Rotational constants A, B, C (GHz): 2.05538, 1.27491, 0.83616
Dipole moment mu (Debye): 4.0746
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1407.5362
Zero-point vibrational energy (Hartree): 0.182368
Internal energy at 0 K (Hartree): -383.270402
Internal energy at 298.15 K (Hartree): -383.26076
Enthalpy at 298.15 K (Hartree): -383.259816
Free energy at 298.15 K (Hartree): -383.305624
Heat capacity at 298.15 K (cal/mol K): 34.89
Atomization energy at 0 K (kcal/mol): -1990.458548
Atomization energy at 298.15 K (kcal/mol): -2003.0721064091
Atomization enthalpy at 298.15 K (kcal/mol): -2014.927006437
Atomization free energy at 298.15 K (kcal/mol): -1849.5746198831