Molecule SMILES: C1CC1(C#N)C(=O)CO
Rotational constants A, B, C (GHz): 2.40416, 1.34598, 0.92978
Dipole moment mu (Debye): 3.3346
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1218.309
Zero-point vibrational energy (Hartree): 0.122558
Internal energy at 0 K (Hartree): -437.902127
Internal energy at 298.15 K (Hartree): -437.893145
Enthalpy at 298.15 K (Hartree): -437.892201
Free energy at 298.15 K (Hartree): -437.936339
Heat capacity at 298.15 K (cal/mol K): 32.314
Atomization energy at 0 K (kcal/mol): -1635.6429965851
Atomization energy at 298.15 K (kcal/mol): -1644.227319705
Atomization enthalpy at 298.15 K (kcal/mol): -1653.117239708
Atomization free energy at 298.15 K (kcal/mol): -1527.348748383