Molecule SMILES: O=C1NC2CCN=C2O1
Rotational constants A, B, C (GHz): 4.50952, 1.33887, 1.07799
Dipole moment mu (Debye): 5.2867
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1054.788
Zero-point vibrational energy (Hartree): 0.116109
Internal energy at 0 K (Hartree): -454.004475
Internal energy at 298.15 K (Hartree): -453.997868
Enthalpy at 298.15 K (Hartree): -453.996924
Free energy at 298.15 K (Hartree): -454.035546
Heat capacity at 298.15 K (cal/mol K): 25.911
Atomization energy at 0 K (kcal/mol): -1551.2631163731
Atomization energy at 298.15 K (kcal/mol): -1560.448593115
Atomization enthalpy at 298.15 K (kcal/mol): -1568.745517113
Atomization free energy at 298.15 K (kcal/mol): -1447.375236369