Molecule SMILES: CN1CC(C1)(CC#N)O
Rotational constants A, B, C (GHz): 3.59627, 0.95263, 0.89292
Dipole moment mu (Debye): 4.8309
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1363.008
Zero-point vibrational energy (Hartree): 0.157926
Internal energy at 0 K (Hartree): -419.193488
Internal energy at 298.15 K (Hartree): -419.184116
Enthalpy at 298.15 K (Hartree): -419.183172
Free energy at 298.15 K (Hartree): -419.227913
Heat capacity at 298.15 K (cal/mol K): 34.522
Atomization energy at 0 K (kcal/mol): -1805.861087925
Atomization energy at 298.15 K (kcal/mol): -1816.866340767
Atomization enthalpy at 298.15 K (kcal/mol): -1827.535248785
Atomization free energy at 298.15 K (kcal/mol): -1677.591973235