Molecule SMILES: CC(CO)(C=O)C1CN1
Rotational constants A, B, C (GHz): 2.34351, 1.26366, 1.05378
Dipole moment mu (Debye): 1.6262
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1228.1458
Zero-point vibrational energy (Hartree): 0.16838
Internal energy at 0 K (Hartree): -440.254017
Internal energy at 298.15 K (Hartree): -440.243643
Enthalpy at 298.15 K (Hartree): -440.242698
Free energy at 298.15 K (Hartree): -440.290028
Heat capacity at 298.15 K (cal/mol K): 36.673
Atomization energy at 0 K (kcal/mol): -1855.771898767
Atomization energy at 298.15 K (kcal/mol): -1867.036940335
Atomization enthalpy at 298.15 K (kcal/mol): -1878.298216849
Atomization free energy at 298.15 K (kcal/mol): -1721.864615712