Molecule SMILES: OC1CC2CN(C=O)C12
Rotational constants A, B, C (GHz): 2.91856, 1.33293, 1.05279
Dipole moment mu (Debye): 3.555
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1146.7778
Zero-point vibrational energy (Hartree): 0.148381
Internal energy at 0 K (Hartree): -439.074612
Internal energy at 298.15 K (Hartree): -439.066513
Enthalpy at 298.15 K (Hartree): -439.065568
Free energy at 298.15 K (Hartree): -439.107847
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1743.536266536
Atomization energy at 298.15 K (kcal/mol): -1754.451785591
Atomization enthalpy at 298.15 K (kcal/mol): -1764.527070095
Atomization free energy at 298.15 K (kcal/mol): -1621.2579802691