Molecule SMILES: CC(O)C1C(N)C1C#N
Rotational constants A, B, C (GHz): 1.94525, 1.54653, 1.24117
Dipole moment mu (Debye): 4.7028
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1131.9399
Zero-point vibrational energy (Hartree): 0.159109
Internal energy at 0 K (Hartree): -419.200599
Internal energy at 298.15 K (Hartree): -419.191059
Enthalpy at 298.15 K (Hartree): -419.190115
Free energy at 298.15 K (Hartree): -419.234671
Heat capacity at 298.15 K (cal/mol K): 35.683
Atomization energy at 0 K (kcal/mol): -1810.3233044241
Atomization energy at 298.15 K (kcal/mol): -1821.223135754
Atomization enthalpy at 298.15 K (kcal/mol): -1831.892043772
Atomization free energy at 298.15 K (kcal/mol): -1681.832679057