Molecule SMILES: CCN1CCOC(=O)C1
Rotational constants A, B, C (GHz): 2.76614, 1.18688, 0.88244
Dipole moment mu (Debye): 4.5681
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1335.3674
Zero-point vibrational energy (Hartree): 0.171635
Internal energy at 0 K (Hartree): -440.314183
Internal energy at 298.15 K (Hartree): -440.30531
Enthalpy at 298.15 K (Hartree): -440.304366
Free energy at 298.15 K (Hartree): -440.348193
Heat capacity at 298.15 K (cal/mol K): 32.764
Atomization energy at 0 K (kcal/mol): -1893.5266052611
Atomization energy at 298.15 K (kcal/mol): -1905.7335378381
Atomization enthalpy at 298.15 K (kcal/mol): -1916.995441861
Atomization free energy at 298.15 K (kcal/mol): -1758.363676697