Molecule SMILES: CCCNC(=O)CCO
Rotational constants A, B, C (GHz): 5.98177, 0.52981, 0.51112
Dipole moment mu (Debye): 2.1899
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 2213.5626
Zero-point vibrational energy (Hartree): 0.192279
Internal energy at 0 K (Hartree): -441.521001
Internal energy at 298.15 K (Hartree): -441.509534
Enthalpy at 298.15 K (Hartree): -441.50859
Free energy at 298.15 K (Hartree): -441.56049
Heat capacity at 298.15 K (cal/mol K): 39.051
Atomization energy at 0 K (kcal/mol): -2022.9641417091
Atomization energy at 298.15 K (kcal/mol): -2035.320421428
Atomization enthalpy at 298.15 K (kcal/mol): -2047.768317461
Atomization free energy at 298.15 K (kcal/mol): -1877.868373184