Molecule SMILES: CCC(O)CCC(N)=O
Rotational constants A, B, C (GHz): 4.50229, 0.59881, 0.57931
Dipole moment mu (Debye): 2.2808
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1986.2325
Zero-point vibrational energy (Hartree): 0.191873
Internal energy at 0 K (Hartree): -441.53014
Internal energy at 298.15 K (Hartree): -441.51883
Enthalpy at 298.15 K (Hartree): -441.517886
Free energy at 298.15 K (Hartree): -441.567936
Heat capacity at 298.15 K (cal/mol K): 40.023
Atomization energy at 0 K (kcal/mol): -2028.6989464601
Atomization energy at 298.15 K (kcal/mol): -2041.153745092
Atomization enthalpy at 298.15 K (kcal/mol): -2053.601641125
Atomization free energy at 298.15 K (kcal/mol): -1882.540805198