Molecule SMILES: CCC(=O)OCC1CN1
Rotational constants A, B, C (GHz): 4.06442, 0.84125, 0.76608
Dipole moment mu (Debye): 2.2456
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1558.9197
Zero-point vibrational energy (Hartree): 0.170129
Internal energy at 0 K (Hartree): -440.297841
Internal energy at 298.15 K (Hartree): -440.288054
Enthalpy at 298.15 K (Hartree): -440.28711
Free energy at 298.15 K (Hartree): -440.333956
Heat capacity at 298.15 K (cal/mol K): 34.52
Atomization energy at 0 K (kcal/mol): -1883.2718531831
Atomization energy at 298.15 K (kcal/mol): -1894.905242534
Atomization enthalpy at 298.15 K (kcal/mol): -1906.167146557
Atomization free energy at 298.15 K (kcal/mol): -1749.429831064