Molecule SMILES: CCCOCC(=O)NC
Rotational constants A, B, C (GHz): 6.61334, 0.5211, 0.49966
Dipole moment mu (Debye): 3.9514
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 2280.8122
Zero-point vibrational energy (Hartree): 0.191396
Internal energy at 0 K (Hartree): -441.507926
Internal energy at 298.15 K (Hartree): -441.496316
Enthalpy at 298.15 K (Hartree): -441.495372
Free energy at 298.15 K (Hartree): -441.547322
Heat capacity at 298.15 K (cal/mol K): 38.724
Atomization energy at 0 K (kcal/mol): -2014.7594615341
Atomization energy at 298.15 K (kcal/mol): -2027.026007466
Atomization enthalpy at 298.15 K (kcal/mol): -2039.473903499
Atomization free energy at 298.15 K (kcal/mol): -1869.605334672