Molecule SMILES: CC(O)CC(O)C1CN1
Rotational constants A, B, C (GHz): 3.84939, 0.81389, 0.73849
Dipole moment mu (Debye): 3.1383
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1604.3903
Zero-point vibrational energy (Hartree): 0.193651
Internal energy at 0 K (Hartree): -441.459626
Internal energy at 298.15 K (Hartree): -441.449657
Enthalpy at 298.15 K (Hartree): -441.448713
Free energy at 298.15 K (Hartree): -441.494718
Heat capacity at 298.15 K (cal/mol K): 37.438
Atomization energy at 0 K (kcal/mol): -1984.4507768341
Atomization energy at 298.15 K (kcal/mol): -1997.747065035
Atomization enthalpy at 298.15 K (kcal/mol): -2010.194961068
Atomization free energy at 298.15 K (kcal/mol): -1836.595851236