Molecule SMILES: OCC12COC3C1NC23
Rotational constants A, B, C (GHz): 2.7683, 1.65697, 1.24765
Dipole moment mu (Debye): 1.4604
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1015.9501
Zero-point vibrational energy (Hartree): 0.149328
Internal energy at 0 K (Hartree): -439.005603
Internal energy at 298.15 K (Hartree): -438.998196
Enthalpy at 298.15 K (Hartree): -438.997251
Free energy at 298.15 K (Hartree): -439.037525
Heat capacity at 298.15 K (cal/mol K): 29.268
Atomization energy at 0 K (kcal/mol): -1700.2324979551
Atomization energy at 298.15 K (kcal/mol): -1711.582253238
Atomization enthalpy at 298.15 K (kcal/mol): -1721.657537742
Atomization free energy at 298.15 K (kcal/mol): -1577.130292371