Molecule SMILES: O=C1CN=C2NCC2N1
Rotational constants A, B, C (GHz): 3.69088, 1.41686, 1.08012
Dipole moment mu (Debye): 4.3708
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1063.9006
Zero-point vibrational energy (Hartree): 0.127707
Internal energy at 0 K (Hartree): -434.087071
Internal energy at 298.15 K (Hartree): -434.079919
Enthalpy at 298.15 K (Hartree): -434.078975
Free energy at 298.15 K (Hartree): -434.118751
Heat capacity at 298.15 K (cal/mol K): 27.832
Atomization energy at 0 K (kcal/mol): -1590.821911242
Atomization energy at 298.15 K (kcal/mol): -1600.553948323
Atomization enthalpy at 298.15 K (kcal/mol): -1609.443868326
Atomization free energy at 298.15 K (kcal/mol): -1480.578620086