Molecule SMILES: CN1CC1CC(O)C#N
Rotational constants A, B, C (GHz): 3.11746, 0.86152, 0.78919
Dipole moment mu (Debye): 2.8165
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1492.5533
Zero-point vibrational energy (Hartree): 0.1578
Internal energy at 0 K (Hartree): -419.176556
Internal energy at 298.15 K (Hartree): -419.166803
Enthalpy at 298.15 K (Hartree): -419.165858
Free energy at 298.15 K (Hartree): -419.211867
Heat capacity at 298.15 K (cal/mol K): 35.126
Atomization energy at 0 K (kcal/mol): -1795.236105537
Atomization energy at 298.15 K (kcal/mol): -1806.0022774501
Atomization enthalpy at 298.15 K (kcal/mol): -1816.670557959
Atomization free energy at 298.15 K (kcal/mol): -1667.522963821