Molecule SMILES: CC1C=CC2=CN=CN12
Rotational constants A, B, C (GHz): 3.2273, 1.6948, 1.1841
Dipole moment mu (Debye): 3.9696
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1021.7137
Zero-point vibrational energy (Hartree): 0.139409
Internal energy at 0 K (Hartree): -380.922079
Internal energy at 298.15 K (Hartree): -380.915043
Enthalpy at 298.15 K (Hartree): -380.914098
Free energy at 298.15 K (Hartree): -380.953457
Heat capacity at 298.15 K (cal/mol K): 27.755
Atomization energy at 0 K (kcal/mol): -1772.5679704211
Atomization energy at 298.15 K (kcal/mol): -1783.2626063081
Atomization enthalpy at 298.15 K (kcal/mol): -1792.744894807
Atomization free energy at 298.15 K (kcal/mol): -1656.0138212521