Molecule SMILES: C1OC11CNC11COC1
Rotational constants A, B, C (GHz): 2.64521, 1.54103, 1.24501
Dipole moment mu (Debye): 2.0376
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1053.3752
Zero-point vibrational energy (Hartree): 0.147522
Internal energy at 0 K (Hartree): -439.007337
Internal energy at 298.15 K (Hartree): -438.999378
Enthalpy at 298.15 K (Hartree): -438.998434
Free energy at 298.15 K (Hartree): -439.040262
Heat capacity at 298.15 K (cal/mol K): 30.044
Atomization energy at 0 K (kcal/mol): -1701.3205985611
Atomization energy at 298.15 K (kcal/mol): -1712.323968876
Atomization enthalpy at 298.15 K (kcal/mol): -1722.399880889
Atomization free energy at 298.15 K (kcal/mol): -1578.847784504