Molecule SMILES: OCC1CCN2CC12
Rotational constants A, B, C (GHz): 4.25736, 1.48144, 1.24738
Dipole moment mu (Debye): 2.1606
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1002.5825
Zero-point vibrational energy (Hartree): 0.167469
Internal energy at 0 K (Hartree): -365.038412
Internal energy at 298.15 K (Hartree): -365.030849
Enthalpy at 298.15 K (Hartree): -365.029905
Free energy at 298.15 K (Hartree): -365.07025
Heat capacity at 298.15 K (cal/mol K): 29.103
Atomization energy at 0 K (kcal/mol): -1761.001724533
Atomization energy at 298.15 K (kcal/mol): -1773.142141156
Atomization enthalpy at 298.15 K (kcal/mol): -1783.811676683
Atomization free energy at 298.15 K (kcal/mol): -1633.8589884981