Molecule SMILES: OCC(O)C1NCC1=O
Rotational constants A, B, C (GHz): 2.69092, 1.05232, 0.94998
Dipole moment mu (Debye): 0.7806
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1296.9718
Zero-point vibrational energy (Hartree): 0.146437
Internal energy at 0 K (Hartree): -476.199311
Internal energy at 298.15 K (Hartree): -476.19009
Enthalpy at 298.15 K (Hartree): -476.189146
Free energy at 298.15 K (Hartree): -476.233983
Heat capacity at 298.15 K (cal/mol K): 33.597
Atomization energy at 0 K (kcal/mol): -1685.1101585641
Atomization energy at 298.15 K (kcal/mol): -1695.320985012
Atomization enthalpy at 298.15 K (kcal/mol): -1705.396897025
Atomization free energy at 298.15 K (kcal/mol): -1563.477579058