Molecule SMILES: C1CCN(C1)CC#N
Rotational constants A, B, C (GHz): 4.69747, 1.29912, 1.16939
Dipole moment mu (Debye): 4.4213
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1052.6775
Zero-point vibrational energy (Hartree): 0.155972
Internal energy at 0 K (Hartree): -343.992694
Internal energy at 298.15 K (Hartree): -343.98487
Enthalpy at 298.15 K (Hartree): -343.983926
Free energy at 298.15 K (Hartree): -344.025665
Heat capacity at 298.15 K (cal/mol K): 28.373
Atomization energy at 0 K (kcal/mol): -1720.38494949
Atomization energy at 298.15 K (kcal/mol): -1731.47303352
Atomization enthalpy at 298.15 K (kcal/mol): -1741.549573042
Atomization free energy at 298.15 K (kcal/mol): -1600.586578791