Molecule SMILES: NC12C3OC1C3OC2=N
Rotational constants A, B, C (GHz): 3.00187, 1.95084, 1.36066
Dipole moment mu (Debye): 1.4968
Isotropic polarizability alpha (Bohr^3): 66
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 899.295
Zero-point vibrational energy (Hartree): 0.113624
Internal energy at 0 K (Hartree): -453.877968
Internal energy at 298.15 K (Hartree): -453.871131
Enthalpy at 298.15 K (Hartree): -453.870187
Free energy at 298.15 K (Hartree): -453.908916
Heat capacity at 298.15 K (cal/mol K): 27.648
Atomization energy at 0 K (kcal/mol): -1471.8788353101
Atomization energy at 298.15 K (kcal/mol): -1480.919984982
Atomization enthalpy at 298.15 K (kcal/mol): -1489.21690898
Atomization free energy at 298.15 K (kcal/mol): -1367.913771699