Molecule SMILES: CN1CCOCC(=O)C1
Rotational constants A, B, C (GHz): 2.11595, 1.62428, 0.99447
Dipole moment mu (Debye): 2.786
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1211.1607
Zero-point vibrational energy (Hartree): 0.171354
Internal energy at 0 K (Hartree): -440.282131
Internal energy at 298.15 K (Hartree): -440.27338
Enthalpy at 298.15 K (Hartree): -440.272436
Free energy at 298.15 K (Hartree): -440.316078
Heat capacity at 298.15 K (cal/mol K): 32.777
Atomization energy at 0 K (kcal/mol): -1873.413686793
Atomization energy at 298.15 K (kcal/mol): -1885.697175468
Atomization enthalpy at 298.15 K (kcal/mol): -1896.9590794911
Atomization free energy at 298.15 K (kcal/mol): -1738.211225162