Molecule SMILES: Cc1c2n(nn1)C=CC2
Rotational constants A, B, C (GHz): 3.442, 1.6173, 1.11549
Dipole moment mu (Debye): 4.8762
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1048.2094
Zero-point vibrational energy (Hartree): 0.126333
Internal energy at 0 K (Hartree): -396.942638
Internal energy at 298.15 K (Hartree): -396.93535
Enthalpy at 298.15 K (Hartree): -396.934406
Free energy at 298.15 K (Hartree): -396.974863
Heat capacity at 298.15 K (cal/mol K): 27.409
Atomization energy at 0 K (kcal/mol): -1636.8647566081
Atomization energy at 298.15 K (kcal/mol): -1646.5120799741
Atomization enthalpy at 298.15 K (kcal/mol): -1655.401999977
Atomization free energy at 298.15 K (kcal/mol): -1527.2194815291