Molecule SMILES: CCCNc1cnco1
Rotational constants A, B, C (GHz): 6.15232, 0.70211, 0.64849
Dipole moment mu (Debye): 3.2711
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1735.1519
Zero-point vibrational energy (Hartree): 0.160217
Internal energy at 0 K (Hartree): -419.234646
Internal energy at 298.15 K (Hartree): -419.225573
Enthalpy at 298.15 K (Hartree): -419.224628
Free energy at 298.15 K (Hartree): -419.269907
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -1831.688103347
Atomization energy at 298.15 K (kcal/mol): -1842.88098138
Atomization enthalpy at 298.15 K (kcal/mol): -1853.549261889
Atomization free energy at 298.15 K (kcal/mol): -1703.943586181