Molecule SMILES: OCC(O)C1CNC1=O
Rotational constants A, B, C (GHz): 3.09876, 1.07304, 0.9586
Dipole moment mu (Debye): 3.7694
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1260.818
Zero-point vibrational energy (Hartree): 0.14764
Internal energy at 0 K (Hartree): -476.233984
Internal energy at 298.15 K (Hartree): -476.224886
Enthalpy at 298.15 K (Hartree): -476.223942
Free energy at 298.15 K (Hartree): -476.268355
Heat capacity at 298.15 K (cal/mol K): 33.255
Atomization energy at 0 K (kcal/mol): -1706.8677781211
Atomization energy at 298.15 K (kcal/mol): -1717.1557881761
Atomization enthalpy at 298.15 K (kcal/mol): -1727.2317001891
Atomization free energy at 298.15 K (kcal/mol): -1585.046318406