Molecule SMILES: OCC1NCC(O)C1=O
Rotational constants A, B, C (GHz): 2.92163, 1.1963, 0.94808
Dipole moment mu (Debye): 2.6043
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1229.3218
Zero-point vibrational energy (Hartree): 0.148204
Internal energy at 0 K (Hartree): -476.227051
Internal energy at 298.15 K (Hartree): -476.218326
Enthalpy at 298.15 K (Hartree): -476.217382
Free energy at 298.15 K (Hartree): -476.260814
Heat capacity at 298.15 K (cal/mol K): 32.562
Atomization energy at 0 K (kcal/mol): -1702.5172582241
Atomization energy at 298.15 K (kcal/mol): -1713.0393291361
Atomization enthalpy at 298.15 K (kcal/mol): -1723.115241149
Atomization free energy at 298.15 K (kcal/mol): -1580.314273037