Molecule SMILES: CC(=N)OC1=NC=CN1
Rotational constants A, B, C (GHz): 4.88381, 1.05453, 0.87195
Dipole moment mu (Debye): 4.5187
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1284.9867
Zero-point vibrational energy (Hartree): 0.125246
Internal energy at 0 K (Hartree): -434.114342
Internal energy at 298.15 K (Hartree): -434.106074
Enthalpy at 298.15 K (Hartree): -434.10513
Free energy at 298.15 K (Hartree): -434.148219
Heat capacity at 298.15 K (cal/mol K): 30.082
Atomization energy at 0 K (kcal/mol): -1607.934709181
Atomization energy at 298.15 K (kcal/mol): -1616.966446218
Atomization enthalpy at 298.15 K (kcal/mol): -1625.856366221
Atomization free energy at 298.15 K (kcal/mol): -1499.070055298