Molecule SMILES: OCC12COCCC1N2
Rotational constants A, B, C (GHz): 3.23797, 1.25129, 1.05717
Dipole moment mu (Debye): 2.4839
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1182.8568
Zero-point vibrational energy (Hartree): 0.17349
Internal energy at 0 K (Hartree): -440.260981
Internal energy at 298.15 K (Hartree): -440.252735
Enthalpy at 298.15 K (Hartree): -440.251791
Free energy at 298.15 K (Hartree): -440.293934
Heat capacity at 298.15 K (cal/mol K): 31.93
Atomization energy at 0 K (kcal/mol): -1860.1418714431
Atomization energy at 298.15 K (kcal/mol): -1872.742252163
Atomization enthalpy at 298.15 K (kcal/mol): -1884.004156186
Atomization free energy at 298.15 K (kcal/mol): -1724.315665866