Molecule SMILES: OC1C2COC3CN2C13
Rotational constants A, B, C (GHz): 2.81827, 1.9066, 1.69355
Dipole moment mu (Debye): 1.4064
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 879.9049
Zero-point vibrational energy (Hartree): 0.150234
Internal energy at 0 K (Hartree): -439.019524
Internal energy at 298.15 K (Hartree): -439.012713
Enthalpy at 298.15 K (Hartree): -439.011769
Free energy at 298.15 K (Hartree): -439.050326
Heat capacity at 298.15 K (cal/mol K): 28.08
Atomization energy at 0 K (kcal/mol): -1708.9680507441
Atomization energy at 298.15 K (kcal/mol): -1720.6918013911
Atomization enthalpy at 298.15 K (kcal/mol): -1730.767713404
Atomization free energy at 298.15 K (kcal/mol): -1585.16303508