Molecule SMILES: CN1C2C1C(=O)NC2=N
Rotational constants A, B, C (GHz): 2.10498, 1.85233, 1.06149
Dipole moment mu (Debye): 1.3164
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1104.7941
Zero-point vibrational energy (Hartree): 0.125628
Internal energy at 0 K (Hartree): -434.084552
Internal energy at 298.15 K (Hartree): -434.07686
Enthalpy at 298.15 K (Hartree): -434.075916
Free energy at 298.15 K (Hartree): -434.11667
Heat capacity at 298.15 K (cal/mol K): 29.509
Atomization energy at 0 K (kcal/mol): -1589.241216071
Atomization energy at 298.15 K (kcal/mol): -1598.634398292
Atomization enthalpy at 298.15 K (kcal/mol): -1607.524318295
Atomization free energy at 298.15 K (kcal/mol): -1479.272773857