Molecule SMILES: CC1C=CC2=C1N=CN2
Rotational constants A, B, C (GHz): 3.19037, 1.65031, 1.153
Dipole moment mu (Debye): 3.0438
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1044.0655
Zero-point vibrational energy (Hartree): 0.139186
Internal energy at 0 K (Hartree): -380.914281
Internal energy at 298.15 K (Hartree): -380.907071
Enthalpy at 298.15 K (Hartree): -380.906127
Free energy at 298.15 K (Hartree): -380.945738
Heat capacity at 298.15 K (cal/mol K): 28.582
Atomization energy at 0 K (kcal/mol): -1767.6746552391
Atomization energy at 298.15 K (kcal/mol): -1778.2601045601
Atomization enthalpy at 298.15 K (kcal/mol): -1787.743020568
Atomization free energy at 298.15 K (kcal/mol): -1651.1700792811