Molecule SMILES: OCC12CC3CC1N23
Rotational constants A, B, C (GHz): 4.97662, 1.67601, 1.5288
Dipole moment mu (Debye): 2.1085
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 865.0891
Zero-point vibrational energy (Hartree): 0.143939
Internal energy at 0 K (Hartree): -363.800571
Internal energy at 298.15 K (Hartree): -363.793798
Enthalpy at 298.15 K (Hartree): -363.792853
Free energy at 298.15 K (Hartree): -363.831523
Heat capacity at 298.15 K (cal/mol K): 26.524
Atomization energy at 0 K (kcal/mol): -1612.096976378
Atomization energy at 298.15 K (kcal/mol): -1622.9560196231
Atomization enthalpy at 298.15 K (kcal/mol): -1632.438935631
Atomization free energy at 298.15 K (kcal/mol): -1497.769229141