Molecule SMILES: CCCN1C2C3OC2C13
Rotational constants A, B, C (GHz): 5.72179, 0.83709, 0.83122
Dipole moment mu (Debye): 1.5435
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1465.6874
Zero-point vibrational energy (Hartree): 0.169593
Internal energy at 0 K (Hartree): -403.024172
Internal energy at 298.15 K (Hartree): -403.015875
Enthalpy at 298.15 K (Hartree): -403.014931
Free energy at 298.15 K (Hartree): -403.05767
Heat capacity at 298.15 K (cal/mol K): 31.721
Atomization energy at 0 K (kcal/mol): -1848.2179454251
Atomization energy at 298.15 K (kcal/mol): -1860.7869506951
Atomization enthalpy at 298.15 K (kcal/mol): -1872.048854718
Atomization free energy at 298.15 K (kcal/mol): -1712.989755925