Molecule SMILES: OCCCC(O)C1CN1
Rotational constants A, B, C (GHz): 4.41176, 0.59267, 0.54909
Dipole moment mu (Debye): 2.7185
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 2011.9641
Zero-point vibrational energy (Hartree): 0.192727
Internal energy at 0 K (Hartree): -441.445442
Internal energy at 298.15 K (Hartree): -441.434684
Enthalpy at 298.15 K (Hartree): -441.43374
Free energy at 298.15 K (Hartree): -441.482459
Heat capacity at 298.15 K (cal/mol K): 38.062
Atomization energy at 0 K (kcal/mol): -1975.5501891781
Atomization energy at 298.15 K (kcal/mol): -1988.3513727781
Atomization enthalpy at 298.15 K (kcal/mol): -2000.799268811
Atomization free energy at 298.15 K (kcal/mol): -1828.903218405