Molecule SMILES: CC(O)C1(CCO)CN1
Rotational constants A, B, C (GHz): 2.35439, 1.00049, 0.86112
Dipole moment mu (Debye): 2.8765
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1461.0646
Zero-point vibrational energy (Hartree): 0.192786
Internal energy at 0 K (Hartree): -441.447469
Internal energy at 298.15 K (Hartree): -441.436934
Enthalpy at 298.15 K (Hartree): -441.43599
Free energy at 298.15 K (Hartree): -441.483286
Heat capacity at 298.15 K (cal/mol K): 38.846
Atomization energy at 0 K (kcal/mol): -1976.8221499211
Atomization energy at 298.15 K (kcal/mol): -1989.7632680281
Atomization enthalpy at 298.15 K (kcal/mol): -2002.211164061
Atomization free energy at 298.15 K (kcal/mol): -1829.4221683481