Molecule SMILES: OCC1NC2C(O)C12O
Rotational constants A, B, C (GHz): 2.32909, 1.33217, 1.148
Dipole moment mu (Debye): 1.622
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1141.602
Zero-point vibrational energy (Hartree): 0.147144
Internal energy at 0 K (Hartree): -476.150267
Internal energy at 298.15 K (Hartree): -476.14137
Enthalpy at 298.15 K (Hartree): -476.140426
Free energy at 298.15 K (Hartree): -476.183697
Heat capacity at 298.15 K (cal/mol K): 33.921
Atomization energy at 0 K (kcal/mol): -1654.334607168
Atomization energy at 298.15 K (kcal/mol): -1664.7487465321
Atomization enthalpy at 298.15 K (kcal/mol): -1674.824658545
Atomization free energy at 298.15 K (kcal/mol): -1531.922661484