Molecule SMILES: CCCNCC(=O)OC
Rotational constants A, B, C (GHz): 3.96981, 0.6219, 0.58874
Dipole moment mu (Debye): 1.4496
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1998.861
Zero-point vibrational energy (Hartree): 0.192387
Internal energy at 0 K (Hartree): -441.512913
Internal energy at 298.15 K (Hartree): -441.501747
Enthalpy at 298.15 K (Hartree): -441.500803
Free energy at 298.15 K (Hartree): -441.550878
Heat capacity at 298.15 K (cal/mol K): 38.12
Atomization energy at 0 K (kcal/mol): -2017.8888489171
Atomization energy at 298.15 K (kcal/mol): -2030.4340088451
Atomization enthalpy at 298.15 K (kcal/mol): -2042.881904878
Atomization free energy at 298.15 K (kcal/mol): -1871.836756676