Molecule SMILES: OCC12COCC1N2
Rotational constants A, B, C (GHz): 4.41102, 1.57054, 1.37628
Dipole moment mu (Debye): 1.5414
Isotropic polarizability alpha (Bohr^3): 63.39
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 920.7379
Zero-point vibrational energy (Hartree): 0.144016
Internal energy at 0 K (Hartree): -400.970975
Internal energy at 298.15 K (Hartree): -400.963679
Enthalpy at 298.15 K (Hartree): -400.962735
Free energy at 298.15 K (Hartree): -401.0028
Heat capacity at 298.15 K (cal/mol K): 27.498
Atomization energy at 0 K (kcal/mol): -1582.3511672511
Atomization energy at 298.15 K (kcal/mol): -1592.8813957801
Atomization enthalpy at 298.15 K (kcal/mol): -1602.364939297
Atomization free energy at 298.15 K (kcal/mol): -1468.315211699