Molecule SMILES: NC1(CC(O)C1)C#N
Rotational constants A, B, C (GHz): 4.56216, 1.40904, 1.3054
Dipole moment mu (Debye): 1.6189
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 949.0816
Zero-point vibrational energy (Hartree): 0.131366
Internal energy at 0 K (Hartree): -379.916063
Internal energy at 298.15 K (Hartree): -379.908357
Enthalpy at 298.15 K (Hartree): -379.907413
Free energy at 298.15 K (Hartree): -379.947757
Heat capacity at 298.15 K (cal/mol K): 29.504
Atomization energy at 0 K (kcal/mol): -1535.965074462
Atomization energy at 298.15 K (kcal/mol): -1545.3494715571
Atomization enthalpy at 298.15 K (kcal/mol): -1554.240019069
Atomization free energy at 298.15 K (kcal/mol): -1428.48031287