Molecule SMILES: CCCOC(=O)CN
Rotational constants A, B, C (GHz): 7.49615, 0.77288, 0.71559
Dipole moment mu (Debye): 1.9911
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1601.0586
Zero-point vibrational energy (Hartree): 0.164024
Internal energy at 0 K (Hartree): -402.234447
Internal energy at 298.15 K (Hartree): -402.22437
Enthalpy at 298.15 K (Hartree): -402.223426
Free energy at 298.15 K (Hartree): -402.271205
Heat capacity at 298.15 K (cal/mol K): 33.692
Atomization energy at 0 K (kcal/mol): -1747.339598585
Atomization energy at 298.15 K (kcal/mol): -1757.901830073
Atomization enthalpy at 298.15 K (kcal/mol): -1768.5713656001
Atomization free energy at 298.15 K (kcal/mol): -1623.028183158