Molecule SMILES: NC1=NC2C3OC2C3O1
Rotational constants A, B, C (GHz): 4.74566, 1.43591, 1.25378
Dipole moment mu (Debye): 2.6422
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 959.7499
Zero-point vibrational energy (Hartree): 0.114958
Internal energy at 0 K (Hartree): -453.893663
Internal energy at 298.15 K (Hartree): -453.887219
Enthalpy at 298.15 K (Hartree): -453.886275
Free energy at 298.15 K (Hartree): -453.9242
Heat capacity at 298.15 K (cal/mol K): 26.5
Atomization energy at 0 K (kcal/mol): -1481.727589065
Atomization energy at 298.15 K (kcal/mol): -1491.015349774
Atomization enthalpy at 298.15 K (kcal/mol): -1499.312273772
Atomization free energy at 298.15 K (kcal/mol): -1377.504619255