Molecule SMILES: CNC1(CC(O)C1)C#N
Rotational constants A, B, C (GHz): 2.49037, 1.33529, 1.03729
Dipole moment mu (Debye): 4.5208
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1197.5436
Zero-point vibrational energy (Hartree): 0.158768
Internal energy at 0 K (Hartree): -419.192421
Internal energy at 298.15 K (Hartree): -419.183087
Enthalpy at 298.15 K (Hartree): -419.182143
Free energy at 298.15 K (Hartree): -419.226287
Heat capacity at 298.15 K (cal/mol K): 34.855
Atomization energy at 0 K (kcal/mol): -1805.1915358221
Atomization energy at 298.15 K (kcal/mol): -1816.220634006
Atomization enthalpy at 298.15 K (kcal/mol): -1826.889542024
Atomization free energy at 298.15 K (kcal/mol): -1676.571643601