Molecule SMILES: Cc1cnoc1NC=N
Rotational constants A, B, C (GHz): 3.0507, 1.3024, 0.91973
Dipole moment mu (Debye): 5.7029
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1224.6181
Zero-point vibrational energy (Hartree): 0.124457
Internal energy at 0 K (Hartree): -434.061689
Internal energy at 298.15 K (Hartree): -434.052899
Enthalpy at 298.15 K (Hartree): -434.051955
Free energy at 298.15 K (Hartree): -434.097194
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1574.894477804
Atomization energy at 298.15 K (kcal/mol): -1583.5986551431
Atomization enthalpy at 298.15 K (kcal/mol): -1592.488575146
Atomization free energy at 298.15 K (kcal/mol): -1467.051408573