Molecule SMILES: Cc1nc(no1)C(=N)N
Rotational constants A, B, C (GHz): 4.28911, 1.11499, 0.89128
Dipole moment mu (Debye): 4.6783
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1250.9796
Zero-point vibrational energy (Hartree): 0.112961
Internal energy at 0 K (Hartree): -450.143536
Internal energy at 298.15 K (Hartree): -450.135063
Enthalpy at 298.15 K (Hartree): -450.134119
Free energy at 298.15 K (Hartree): -450.177466
Heat capacity at 298.15 K (cal/mol K): 30.346
Atomization energy at 0 K (kcal/mol): -1477.650035583
Atomization energy at 298.15 K (kcal/mol): -1485.663953022
Atomization enthalpy at 298.15 K (kcal/mol): -1493.96087702
Atomization free energy at 298.15 K (kcal/mol): -1375.196013644