Molecule SMILES: OCC12CC1CN2C=O
Rotational constants A, B, C (GHz): 2.24715, 1.49627, 1.04029
Dipole moment mu (Debye): 4.9861
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1167.5072
Zero-point vibrational energy (Hartree): 0.147126
Internal energy at 0 K (Hartree): -439.062618
Internal energy at 298.15 K (Hartree): -439.053849
Enthalpy at 298.15 K (Hartree): -439.052905
Free energy at 298.15 K (Hartree): -439.096484
Heat capacity at 298.15 K (cal/mol K): 32.029
Atomization energy at 0 K (kcal/mol): -1736.0099235901
Atomization energy at 298.15 K (kcal/mol): -1746.505011615
Atomization enthalpy at 298.15 K (kcal/mol): -1756.580923628
Atomization free energy at 298.15 K (kcal/mol): -1614.127595502