Molecule SMILES: C1C2COC3=C2N1C=N3
Rotational constants A, B, C (GHz): 3.0936, 2.33637, 1.53361
Dipole moment mu (Debye): 3.814
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 822.1685
Zero-point vibrational energy (Hartree): 0.115806
Internal energy at 0 K (Hartree): -416.733579
Internal energy at 298.15 K (Hartree): -416.727541
Enthalpy at 298.15 K (Hartree): -416.726597
Free energy at 298.15 K (Hartree): -416.763862
Heat capacity at 298.15 K (cal/mol K): 24.256
Atomization energy at 0 K (kcal/mol): -1517.9492910721
Atomization energy at 298.15 K (kcal/mol): -1527.492447944
Atomization enthalpy at 298.15 K (kcal/mol): -1535.7893719421
Atomization free energy at 298.15 K (kcal/mol): -1413.8229576481