Molecule SMILES: CC(O)C1(NC1C)C#N
Rotational constants A, B, C (GHz): 1.89656, 1.47365, 1.14444
Dipole moment mu (Debye): 2.2355
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1196.0403
Zero-point vibrational energy (Hartree): 0.157399
Internal energy at 0 K (Hartree): -419.20023
Internal energy at 298.15 K (Hartree): -419.190138
Enthalpy at 298.15 K (Hartree): -419.189194
Free energy at 298.15 K (Hartree): -419.235298
Heat capacity at 298.15 K (cal/mol K): 36.464
Atomization energy at 0 K (kcal/mol): -1810.091753603
Atomization energy at 298.15 K (kcal/mol): -1820.6451999651
Atomization enthalpy at 298.15 K (kcal/mol): -1831.314107983
Atomization free energy at 298.15 K (kcal/mol): -1682.2261272