Molecule SMILES: CN1CC2OCCCC12
Rotational constants A, B, C (GHz): 2.86648, 1.45872, 1.12477
Dipole moment mu (Debye): 1.4876
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1168.9033
Zero-point vibrational energy (Hartree): 0.196114
Internal energy at 0 K (Hartree): -404.333078
Internal energy at 298.15 K (Hartree): -404.324827
Enthalpy at 298.15 K (Hartree): -404.323882
Free energy at 298.15 K (Hartree): -404.365633
Heat capacity at 298.15 K (cal/mol K): 32.533
Atomization energy at 0 K (kcal/mol): -2041.716620665
Atomization energy at 298.15 K (kcal/mol): -2056.0915968371
Atomization enthalpy at 298.15 K (kcal/mol): -2068.538865361
Atomization free energy at 298.15 K (kcal/mol): -1892.525728406