Molecule SMILES: CCOCCCNC=O
Rotational constants A, B, C (GHz): 6.17491, 0.44166, 0.43568
Dipole moment mu (Debye): 3.4435
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 2529.0574
Zero-point vibrational energy (Hartree): 0.192348
Internal energy at 0 K (Hartree): -441.507504
Internal energy at 298.15 K (Hartree): -441.496315
Enthalpy at 298.15 K (Hartree): -441.495371
Free energy at 298.15 K (Hartree): -441.54638
Heat capacity at 298.15 K (cal/mol K): 37.685
Atomization energy at 0 K (kcal/mol): -2014.4946527361
Atomization energy at 298.15 K (kcal/mol): -2027.025379957
Atomization enthalpy at 298.15 K (kcal/mol): -2039.47327599
Atomization free energy at 298.15 K (kcal/mol): -1869.0142211941