Molecule SMILES: NC(=O)C1CC(O1)C#N
Rotational constants A, B, C (GHz): 5.12809, 0.89227, 0.81033
Dipole moment mu (Debye): 3.07
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1335.7431
Zero-point vibrational energy (Hartree): 0.11255
Internal energy at 0 K (Hartree): -453.967876
Internal energy at 298.15 K (Hartree): -453.959244
Enthalpy at 298.15 K (Hartree): -453.9583
Free energy at 298.15 K (Hartree): -454.002452
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1528.296914482
Atomization energy at 298.15 K (kcal/mol): -1536.2116854991
Atomization enthalpy at 298.15 K (kcal/mol): -1544.508609497
Atomization free energy at 298.15 K (kcal/mol): -1426.6084535231