Molecule SMILES: CC1=NNC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.20516, 1.43749, 0.99847
Dipole moment mu (Debye): 0.6081
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1117.2789
Zero-point vibrational energy (Hartree): 0.114642
Internal energy at 0 K (Hartree): -450.180281
Internal energy at 298.15 K (Hartree): -450.172393
Enthalpy at 298.15 K (Hartree): -450.171449
Free energy at 298.15 K (Hartree): -450.212795
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1500.707853788
Atomization energy at 298.15 K (kcal/mol): -1509.088863992
Atomization enthalpy at 298.15 K (kcal/mol): -1517.38578799
Atomization free energy at 298.15 K (kcal/mol): -1397.365279105