Molecule SMILES: OCC1CC2C3NC3C12
Rotational constants A, B, C (GHz): 3.28274, 1.24364, 1.13548
Dipole moment mu (Debye): 3.0186
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1147.565
Zero-point vibrational energy (Hartree): 0.172343
Internal energy at 0 K (Hartree): -403.066706
Internal energy at 298.15 K (Hartree): -403.058729
Enthalpy at 298.15 K (Hartree): -403.057785
Free energy at 298.15 K (Hartree): -403.099267
Heat capacity at 298.15 K (cal/mol K): 31.643
Atomization energy at 0 K (kcal/mol): -1874.9084132311
Atomization energy at 298.15 K (kcal/mol): -1887.6782213811
Atomization enthalpy at 298.15 K (kcal/mol): -1898.940125404
Atomization free energy at 298.15 K (kcal/mol): -1739.092247798