Molecule SMILES: CCN1CC1CC#N
Rotational constants A, B, C (GHz): 3.35583, 1.29249, 1.01857
Dipole moment mu (Debye): 4.0398
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1168.3825
Zero-point vibrational energy (Hartree): 0.153231
Internal energy at 0 K (Hartree): -343.969857
Internal energy at 298.15 K (Hartree): -343.961208
Enthalpy at 298.15 K (Hartree): -343.960264
Free energy at 298.15 K (Hartree): -344.003684
Heat capacity at 298.15 K (cal/mol K): 30.933
Atomization energy at 0 K (kcal/mol): -1706.054526457
Atomization energy at 298.15 K (kcal/mol): -1716.624915562
Atomization enthalpy at 298.15 K (kcal/mol): -1726.701455084
Atomization free energy at 298.15 K (kcal/mol): -1586.793303462