Molecule SMILES: CCN1CC(C1)C#N
Rotational constants A, B, C (GHz): 6.22858, 1.00414, 0.95744
Dipole moment mu (Debye): 3.7111
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1240.2915
Zero-point vibrational energy (Hartree): 0.154218
Internal energy at 0 K (Hartree): -343.977789
Internal energy at 298.15 K (Hartree): -343.969527
Enthalpy at 298.15 K (Hartree): -343.968583
Free energy at 298.15 K (Hartree): -344.010838
Heat capacity at 298.15 K (cal/mol K): 29.822
Atomization energy at 0 K (kcal/mol): -1711.031927845
Atomization energy at 298.15 K (kcal/mol): -1721.8451629331
Atomization enthalpy at 298.15 K (kcal/mol): -1731.921702455
Atomization free energy at 298.15 K (kcal/mol): -1591.282502848