Molecule SMILES: CCC(O)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.21465, 0.92722, 0.8014
Dipole moment mu (Debye): 1.6445
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1488.9978
Zero-point vibrational energy (Hartree): 0.169786
Internal energy at 0 K (Hartree): -440.280233
Internal energy at 298.15 K (Hartree): -440.270426
Enthalpy at 298.15 K (Hartree): -440.269482
Free energy at 298.15 K (Hartree): -440.315661
Heat capacity at 298.15 K (cal/mol K): 35.358
Atomization energy at 0 K (kcal/mol): -1872.2226747111
Atomization energy at 298.15 K (kcal/mol): -1883.843513882
Atomization enthalpy at 298.15 K (kcal/mol): -1895.105417905
Atomization free energy at 298.15 K (kcal/mol): -1737.949553909