Molecule SMILES: CCC(C=O)C1CN1C
Rotational constants A, B, C (GHz): 2.25909, 1.15212, 0.863
Dipole moment mu (Debye): 2.5915
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1428.698
Zero-point vibrational energy (Hartree): 0.191411
Internal energy at 0 K (Hartree): -404.326198
Internal energy at 298.15 K (Hartree): -404.315619
Enthalpy at 298.15 K (Hartree): -404.314674
Free energy at 298.15 K (Hartree): -404.362748
Heat capacity at 298.15 K (cal/mol K): 37.476
Atomization energy at 0 K (kcal/mol): -2037.399358745
Atomization energy at 298.15 K (kcal/mol): -2050.3134939651
Atomization enthalpy at 298.15 K (kcal/mol): -2062.760762489
Atomization free energy at 298.15 K (kcal/mol): -1890.715364941