Molecule SMILES: NC(=O)C1(CC1O)C#N
Rotational constants A, B, C (GHz): 2.15661, 1.67207, 1.10338
Dipole moment mu (Debye): 1.8043
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1073.9817
Zero-point vibrational energy (Hartree): 0.112135
Internal energy at 0 K (Hartree): -453.982658
Internal energy at 298.15 K (Hartree): -453.974067
Enthalpy at 298.15 K (Hartree): -453.973123
Free energy at 298.15 K (Hartree): -454.015777
Heat capacity at 298.15 K (cal/mol K): 32.117
Atomization energy at 0 K (kcal/mol): -1537.5727525201
Atomization energy at 298.15 K (kcal/mol): -1545.5132514061
Atomization enthalpy at 298.15 K (kcal/mol): -1553.810175404
Atomization free energy at 298.15 K (kcal/mol): -1434.9700109481