Molecule SMILES: OCC(=O)C12CCC1N2
Rotational constants A, B, C (GHz): 3.77212, 1.07767, 0.92065
Dipole moment mu (Debye): 4.1585
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1274.7511
Zero-point vibrational energy (Hartree): 0.147334
Internal energy at 0 K (Hartree): -439.058789
Internal energy at 298.15 K (Hartree): -439.050297
Enthalpy at 298.15 K (Hartree): -439.049353
Free energy at 298.15 K (Hartree): -439.092339
Heat capacity at 298.15 K (cal/mol K): 31.705
Atomization energy at 0 K (kcal/mol): -1733.6071916291
Atomization energy at 298.15 K (kcal/mol): -1744.276099647
Atomization enthalpy at 298.15 K (kcal/mol): -1754.35201166
Atomization free energy at 298.15 K (kcal/mol): -1611.526570697