Molecule SMILES: CC(O)C1NCC1C#N
Rotational constants A, B, C (GHz): 2.16819, 1.39718, 0.99977
Dipole moment mu (Debye): 5.9434
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1235.3017
Zero-point vibrational energy (Hartree): 0.159047
Internal energy at 0 K (Hartree): -419.194806
Internal energy at 298.15 K (Hartree): -419.185354
Enthalpy at 298.15 K (Hartree): -419.18441
Free energy at 298.15 K (Hartree): -419.229394
Heat capacity at 298.15 K (cal/mol K): 34.413
Atomization energy at 0 K (kcal/mol): -1806.6881447871
Atomization energy at 298.15 K (kcal/mol): -1817.6431969091
Atomization enthalpy at 298.15 K (kcal/mol): -1828.312104927
Atomization free energy at 298.15 K (kcal/mol): -1678.521314064