Molecule SMILES: OCC(=O)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.11703, 1.00575, 0.85945
Dipole moment mu (Debye): 1.731
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1355.3132
Zero-point vibrational energy (Hartree): 0.146153
Internal energy at 0 K (Hartree): -476.198946
Internal energy at 298.15 K (Hartree): -476.189552
Enthalpy at 298.15 K (Hartree): -476.188608
Free energy at 298.15 K (Hartree): -476.23406
Heat capacity at 298.15 K (cal/mol K): 33.768
Atomization energy at 0 K (kcal/mol): -1684.8811177791
Atomization energy at 298.15 K (kcal/mol): -1694.98338517
Atomization enthalpy at 298.15 K (kcal/mol): -1705.059297183
Atomization free energy at 298.15 K (kcal/mol): -1563.525897251