Molecule SMILES: CC(O)C1C(O)CN1C
Rotational constants A, B, C (GHz): 1.90555, 1.64395, 1.06969
Dipole moment mu (Debye): 3.0053
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1225.8741
Zero-point vibrational energy (Hartree): 0.193648
Internal energy at 0 K (Hartree): -441.463491
Internal energy at 298.15 K (Hartree): -441.453879
Enthalpy at 298.15 K (Hartree): -441.452935
Free energy at 298.15 K (Hartree): -441.49759
Heat capacity at 298.15 K (cal/mol K): 36.679
Atomization energy at 0 K (kcal/mol): -1986.876099119
Atomization energy at 298.15 K (kcal/mol): -2000.3964080331
Atomization enthalpy at 298.15 K (kcal/mol): -2012.844304066
Atomization free energy at 298.15 K (kcal/mol): -1838.398057084