Molecule SMILES: CCN1CC(C1)(C#N)O
Rotational constants A, B, C (GHz): 3.4949, 0.92115, 0.85869
Dipole moment mu (Debye): 2.9221
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1417.4369
Zero-point vibrational energy (Hartree): 0.157634
Internal energy at 0 K (Hartree): -419.189475
Internal energy at 298.15 K (Hartree): -419.179937
Enthalpy at 298.15 K (Hartree): -419.178993
Free energy at 298.15 K (Hartree): -419.224037
Heat capacity at 298.15 K (cal/mol K): 34.808
Atomization energy at 0 K (kcal/mol): -1803.3428943081
Atomization energy at 298.15 K (kcal/mol): -1814.243980656
Atomization enthalpy at 298.15 K (kcal/mol): -1824.912888674
Atomization free energy at 298.15 K (kcal/mol): -1675.159748351