Molecule SMILES: OCC1CCCN2CC12
Rotational constants A, B, C (GHz): 2.89311, 1.22903, 0.95583
Dipole moment mu (Debye): 1.8514
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1279.9067
Zero-point vibrational energy (Hartree): 0.196291
Internal energy at 0 K (Hartree): -404.324447
Internal energy at 298.15 K (Hartree): -404.315751
Enthalpy at 298.15 K (Hartree): -404.314807
Free energy at 298.15 K (Hartree): -404.357785
Heat capacity at 298.15 K (cal/mol K): 33.798
Atomization energy at 0 K (kcal/mol): -2036.3005904861
Atomization energy at 298.15 K (kcal/mol): -2050.396325153
Atomization enthalpy at 298.15 K (kcal/mol): -2062.844221186
Atomization free energy at 298.15 K (kcal/mol): -1887.601037774