Molecule SMILES: N=C1OC2C=CC3C2N13
Rotational constants A, B, C (GHz): 3.02424, 1.96563, 1.75768
Dipole moment mu (Debye): 4.0854
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 824.351
Zero-point vibrational energy (Hartree): 0.115807
Internal energy at 0 K (Hartree): -416.792611
Internal energy at 298.15 K (Hartree): -416.786608
Enthalpy at 298.15 K (Hartree): -416.785664
Free energy at 298.15 K (Hartree): -416.822874
Heat capacity at 298.15 K (cal/mol K): 24.826
Atomization energy at 0 K (kcal/mol): -1554.9924023601
Atomization energy at 298.15 K (kcal/mol): -1564.557522047
Atomization enthalpy at 298.15 K (kcal/mol): -1572.854446045
Atomization free energy at 298.15 K (kcal/mol): -1450.853518756