Molecule SMILES: OCC12C3C4C1CC2N34
Rotational constants A, B, C (GHz): 3.37617, 1.61572, 1.41021
Dipole moment mu (Debye): 2.7931
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 958.0705
Zero-point vibrational energy (Hartree): 0.148819
Internal energy at 0 K (Hartree): -401.851159
Internal energy at 298.15 K (Hartree): -401.843957
Enthalpy at 298.15 K (Hartree): -401.843013
Free energy at 298.15 K (Hartree): -401.882825
Heat capacity at 298.15 K (cal/mol K): 28.687
Atomization energy at 0 K (kcal/mol): -1739.9933507221
Atomization energy at 298.15 K (kcal/mol): -1751.4723728591
Atomization enthalpy at 298.15 K (kcal/mol): -1761.548284872
Atomization free energy at 298.15 K (kcal/mol): -1616.9865265061