Molecule SMILES: COC(=O)CCC(=O)N
Rotational constants A, B, C (GHz): 5.2024, 0.6419, 0.59796
Dipole moment mu (Debye): 2.4815
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1826.9496
Zero-point vibrational energy (Hartree): 0.145292
Internal energy at 0 K (Hartree): -476.295564
Internal energy at 298.15 K (Hartree): -476.285
Enthalpy at 298.15 K (Hartree): -476.284055
Free energy at 298.15 K (Hartree): -476.333253
Heat capacity at 298.15 K (cal/mol K): 35.535
Atomization energy at 0 K (kcal/mol): -1745.5097823411
Atomization energy at 298.15 K (kcal/mol): -1754.877864202
Atomization enthalpy at 298.15 K (kcal/mol): -1764.953148706
Atomization free energy at 298.15 K (kcal/mol): -1625.7703974881