Molecule SMILES: C1CN2C(=O)CN=C2N1
Rotational constants A, B, C (GHz): 3.10336, 1.68279, 1.12028
Dipole moment mu (Debye): 4.4955
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1030.2016
Zero-point vibrational energy (Hartree): 0.128311
Internal energy at 0 K (Hartree): -434.126327
Internal energy at 298.15 K (Hartree): -434.119168
Enthalpy at 298.15 K (Hartree): -434.118224
Free energy at 298.15 K (Hartree): -434.15811
Heat capacity at 298.15 K (cal/mol K): 27.067
Atomization energy at 0 K (kcal/mol): -1615.455404546
Atomization energy at 298.15 K (kcal/mol): -1625.1830490641
Atomization enthalpy at 298.15 K (kcal/mol): -1634.072969067
Atomization free energy at 298.15 K (kcal/mol): -1505.276746817