Molecule SMILES: OCC12CCN3C1CC23
Rotational constants A, B, C (GHz): 2.78629, 1.63634, 1.2446
Dipole moment mu (Debye): 2.4513
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1054.3414
Zero-point vibrational energy (Hartree): 0.172815
Internal energy at 0 K (Hartree): -403.08197
Internal energy at 298.15 K (Hartree): -403.074251
Enthalpy at 298.15 K (Hartree): -403.073306
Free energy at 298.15 K (Hartree): -403.114169
Heat capacity at 298.15 K (cal/mol K): 30.792
Atomization energy at 0 K (kcal/mol): -1884.4867106071
Atomization energy at 298.15 K (kcal/mol): -1897.418416079
Atomization enthalpy at 298.15 K (kcal/mol): -1908.679692593
Atomization free energy at 298.15 K (kcal/mol): -1748.443386916