Molecule SMILES: CC(=O)C1NCC1O
Rotational constants A, B, C (GHz): 3.27135, 1.69014, 1.39234
Dipole moment mu (Debye): 3.0497
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 943.3952
Zero-point vibrational energy (Hartree): 0.140854
Internal energy at 0 K (Hartree): -400.985589
Internal energy at 298.15 K (Hartree): -400.977092
Enthalpy at 298.15 K (Hartree): -400.976148
Free energy at 298.15 K (Hartree): -401.019408
Heat capacity at 298.15 K (cal/mol K): 30.353
Atomization energy at 0 K (kcal/mol): -1591.521583777
Atomization energy at 298.15 K (kcal/mol): -1601.298173997
Atomization enthalpy at 298.15 K (kcal/mol): -1610.781717514
Atomization free energy at 298.15 K (kcal/mol): -1478.736881171