Molecule SMILES: CCCOCCC(=O)N
Rotational constants A, B, C (GHz): 6.94154, 0.47258, 0.44886
Dipole moment mu (Debye): 2.622
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 2439.8907
Zero-point vibrational energy (Hartree): 0.191347
Internal energy at 0 K (Hartree): -441.520601
Internal energy at 298.15 K (Hartree): -441.508905
Enthalpy at 298.15 K (Hartree): -441.507961
Free energy at 298.15 K (Hartree): -441.560545
Heat capacity at 298.15 K (cal/mol K): 39.265
Atomization energy at 0 K (kcal/mol): -2022.7131381091
Atomization energy at 298.15 K (kcal/mol): -2034.9257182671
Atomization enthalpy at 298.15 K (kcal/mol): -2047.3736143
Atomization free energy at 298.15 K (kcal/mol): -1877.902886179