Molecule SMILES: OCC1COCC(=O)N1
Rotational constants A, B, C (GHz): 2.58817, 1.26367, 0.89171
Dipole moment mu (Debye): 4.8261
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1267.6929
Zero-point vibrational energy (Hartree): 0.14878
Internal energy at 0 K (Hartree): -476.248064
Internal energy at 298.15 K (Hartree): -476.239415
Enthalpy at 298.15 K (Hartree): -476.23847
Free energy at 298.15 K (Hartree): -476.281719
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1715.7031048411
Atomization energy at 298.15 K (kcal/mol): -1726.272866437
Atomization enthalpy at 298.15 K (kcal/mol): -1736.348150941
Atomization free energy at 298.15 K (kcal/mol): -1593.432348682