Molecule SMILES: CC1=COC(=N)C=C1N
Rotational constants A, B, C (GHz): 3.08463, 1.37731, 0.9585
Dipole moment mu (Debye): 5.0143
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1192.798
Zero-point vibrational energy (Hartree): 0.137146
Internal energy at 0 K (Hartree): -418.051491
Internal energy at 298.15 K (Hartree): -418.043206
Enthalpy at 298.15 K (Hartree): -418.042262
Free energy at 298.15 K (Hartree): -418.083953
Heat capacity at 298.15 K (cal/mol K): 32.337
Atomization energy at 0 K (kcal/mol): -1717.099312366
Atomization energy at 298.15 K (kcal/mol): -1727.009562003
Atomization enthalpy at 298.15 K (kcal/mol): -1736.492478011
Atomization free energy at 298.15 K (kcal/mol): -1600.969359281