Molecule SMILES: OCCN1C2CCCC12
Rotational constants A, B, C (GHz): 3.41129, 0.99587, 0.96844
Dipole moment mu (Debye): 3.1996
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1348.3461
Zero-point vibrational energy (Hartree): 0.196247
Internal energy at 0 K (Hartree): -404.327598
Internal energy at 298.15 K (Hartree): -404.318878
Enthalpy at 298.15 K (Hartree): -404.317934
Free energy at 298.15 K (Hartree): -404.361847
Heat capacity at 298.15 K (cal/mol K): 33.369
Atomization energy at 0 K (kcal/mol): -2038.277871345
Atomization energy at 298.15 K (kcal/mol): -2052.358545796
Atomization enthalpy at 298.15 K (kcal/mol): -2064.806441829
Atomization free energy at 298.15 K (kcal/mol): -1890.149979332