Molecule SMILES: OCC1C2NCC(=O)C12
Rotational constants A, B, C (GHz): 2.76617, 1.21866, 1.10445
Dipole moment mu (Debye): 1.9616
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1164.1082
Zero-point vibrational energy (Hartree): 0.148116
Internal energy at 0 K (Hartree): -439.0719
Internal energy at 298.15 K (Hartree): -439.063315
Enthalpy at 298.15 K (Hartree): -439.06237
Free energy at 298.15 K (Hartree): -439.10582
Heat capacity at 298.15 K (cal/mol K): 31.692
Atomization energy at 0 K (kcal/mol): -1741.8344621281
Atomization energy at 298.15 K (kcal/mol): -1752.445011809
Atomization enthalpy at 298.15 K (kcal/mol): -1762.520296313
Atomization free energy at 298.15 K (kcal/mol): -1619.986019526