Molecule SMILES: OCC12CCOCC1N2
Rotational constants A, B, C (GHz): 3.27192, 1.21801, 1.03644
Dipole moment mu (Debye): 1.3352
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1194.8073
Zero-point vibrational energy (Hartree): 0.1731
Internal energy at 0 K (Hartree): -440.257509
Internal energy at 298.15 K (Hartree): -440.24923
Enthalpy at 298.15 K (Hartree): -440.248286
Free energy at 298.15 K (Hartree): -440.290469
Heat capacity at 298.15 K (cal/mol K): 32.102
Atomization energy at 0 K (kcal/mol): -1857.9631601951
Atomization energy at 298.15 K (kcal/mol): -1870.542833118
Atomization enthalpy at 298.15 K (kcal/mol): -1881.804737141
Atomization free energy at 298.15 K (kcal/mol): -1722.141347181