Molecule SMILES: OCC1C2CN2C11CC1
Rotational constants A, B, C (GHz): 2.24316, 1.6599, 1.15853
Dipole moment mu (Debye): 1.708
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1117.7413
Zero-point vibrational energy (Hartree): 0.1711
Internal energy at 0 K (Hartree): -403.076526
Internal energy at 298.15 K (Hartree): -403.068072
Enthalpy at 298.15 K (Hartree): -403.067128
Free energy at 298.15 K (Hartree): -403.109404
Heat capacity at 298.15 K (cal/mol K): 33.011
Atomization energy at 0 K (kcal/mol): -1881.0705516111
Atomization energy at 298.15 K (kcal/mol): -1893.541037968
Atomization enthalpy at 298.15 K (kcal/mol): -1904.802941991
Atomization free energy at 298.15 K (kcal/mol): -1745.453306531