Molecule SMILES: NC(=O)C1N=CNC1=N
Rotational constants A, B, C (GHz): 2.6318, 1.65175, 1.08456
Dipole moment mu (Debye): 5.6085
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1052.1476
Zero-point vibrational energy (Hartree): 0.114545
Internal energy at 0 K (Hartree): -450.178375
Internal energy at 298.15 K (Hartree): -450.170479
Enthalpy at 298.15 K (Hartree): -450.169535
Free energy at 298.15 K (Hartree): -450.211324
Heat capacity at 298.15 K (cal/mol K): 29.626
Atomization energy at 0 K (kcal/mol): -1499.511821634
Atomization energy at 298.15 K (kcal/mol): -1507.887811766
Atomization enthalpy at 298.15 K (kcal/mol): -1516.184735764
Atomization free energy at 298.15 K (kcal/mol): -1396.442213366