Molecule SMILES: CC(=O)OCC1CN1
Rotational constants A, B, C (GHz): 4.81268, 1.23324, 1.11298
Dipole moment mu (Debye): 2.3294
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1103.0131
Zero-point vibrational energy (Hartree): 0.141642
Internal energy at 0 K (Hartree): -401.008533
Internal energy at 298.15 K (Hartree): -401.000016
Enthalpy at 298.15 K (Hartree): -400.999071
Free energy at 298.15 K (Hartree): -401.042623
Heat capacity at 298.15 K (cal/mol K): 29.636
Atomization energy at 0 K (kcal/mol): -1605.9191502731
Atomization energy at 298.15 K (kcal/mol): -1615.683190313
Atomization enthalpy at 298.15 K (kcal/mol): -1625.166106321
Atomization free energy at 298.15 K (kcal/mol): -1493.304502606