Molecule SMILES: CN1CCC(N)(C1)C#N
Rotational constants A, B, C (GHz): 2.40842, 1.40554, 1.15042
Dipole moment mu (Debye): 2.4372
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1157.2997
Zero-point vibrational energy (Hartree): 0.172656
Internal energy at 0 K (Hartree): -399.331705
Internal energy at 298.15 K (Hartree): -399.322578
Enthalpy at 298.15 K (Hartree): -399.321634
Free energy at 298.15 K (Hartree): -399.365749
Heat capacity at 298.15 K (cal/mol K): 34.441
Atomization energy at 0 K (kcal/mol): -1880.322560883
Atomization energy at 298.15 K (kcal/mol): -1892.3701061741
Atomization enthalpy at 298.15 K (kcal/mol): -1903.632010197
Atomization free energy at 298.15 K (kcal/mol): -1745.076801131