Molecule SMILES: OCC(=O)N1CC1C#N
Rotational constants A, B, C (GHz): 3.06029, 1.09413, 0.91248
Dipole moment mu (Debye): 5.1218
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1251.2773
Zero-point vibrational energy (Hartree): 0.111107
Internal energy at 0 K (Hartree): -453.940883
Internal energy at 298.15 K (Hartree): -453.931982
Enthalpy at 298.15 K (Hartree): -453.931038
Free energy at 298.15 K (Hartree): -453.975437
Heat capacity at 298.15 K (cal/mol K): 30.963
Atomization energy at 0 K (kcal/mol): -1511.358564045
Atomization energy at 298.15 K (kcal/mol): -1519.104535141
Atomization enthalpy at 298.15 K (kcal/mol): -1527.401459139
Atomization free energy at 298.15 K (kcal/mol): -1409.656297888