Molecule SMILES: CCCNc1ncco1
Rotational constants A, B, C (GHz): 6.38549, 0.70515, 0.64516
Dipole moment mu (Debye): 1.8865
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1741.8701
Zero-point vibrational energy (Hartree): 0.160119
Internal energy at 0 K (Hartree): -419.243903
Internal energy at 298.15 K (Hartree): -419.234783
Enthalpy at 298.15 K (Hartree): -419.233839
Free energy at 298.15 K (Hartree): -419.279206
Heat capacity at 298.15 K (cal/mol K): 32.64
Atomization energy at 0 K (kcal/mol): -1837.49695416
Atomization energy at 298.15 K (kcal/mol): -1848.66033927
Atomization enthalpy at 298.15 K (kcal/mol): -1859.329247288
Atomization free energy at 298.15 K (kcal/mol): -1709.778792372