Molecule SMILES: CCOCCCC(=O)N
Rotational constants A, B, C (GHz): 6.37519, 0.46996, 0.44715
Dipole moment mu (Debye): 4.186
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 2442.483
Zero-point vibrational energy (Hartree): 0.191408
Internal energy at 0 K (Hartree): -441.520009
Internal energy at 298.15 K (Hartree): -441.508382
Enthalpy at 298.15 K (Hartree): -441.507438
Free energy at 298.15 K (Hartree): -441.559374
Heat capacity at 298.15 K (cal/mol K): 39.165
Atomization energy at 0 K (kcal/mol): -2022.3416527811
Atomization energy at 298.15 K (kcal/mol): -2034.59753106
Atomization enthalpy at 298.15 K (kcal/mol): -2047.045427093
Atomization free energy at 298.15 K (kcal/mol): -1877.16807314