Molecule SMILES: C1NC1C12NC1C1OC21
Rotational constants A, B, C (GHz): 4.45121, 1.20112, 1.12151
Dipole moment mu (Debye): 4.3526
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1101.6793
Zero-point vibrational energy (Hartree): 0.136401
Internal energy at 0 K (Hartree): -417.86635
Internal energy at 298.15 K (Hartree): -417.859075
Enthalpy at 298.15 K (Hartree): -417.858131
Free energy at 298.15 K (Hartree): -417.898252
Heat capacity at 298.15 K (cal/mol K): 28.738
Atomization energy at 0 K (kcal/mol): -1600.921668597
Atomization energy at 298.15 K (kcal/mol): -1611.4657023241
Atomization enthalpy at 298.15 K (kcal/mol): -1620.948618332
Atomization free energy at 298.15 K (kcal/mol): -1484.440310472