Molecule SMILES: OC(CC=O)CC1CN1
Rotational constants A, B, C (GHz): 5.53545, 0.65852, 0.61658
Dipole moment mu (Debye): 3.173
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1772.8221
Zero-point vibrational energy (Hartree): 0.169341
Internal energy at 0 K (Hartree): -440.261736
Internal energy at 298.15 K (Hartree): -440.251861
Enthalpy at 298.15 K (Hartree): -440.250917
Free energy at 298.15 K (Hartree): -440.297721
Heat capacity at 298.15 K (cal/mol K): 35.149
Atomization energy at 0 K (kcal/mol): -1860.6156407381
Atomization energy at 298.15 K (kcal/mol): -1872.1938092971
Atomization enthalpy at 298.15 K (kcal/mol): -1883.45571332
Atomization free energy at 298.15 K (kcal/mol): -1726.6920424491