Molecule SMILES: c1cc2c(nc1)CC=C2
Rotational constants A, B, C (GHz): 3.837, 1.64, 1.15708
Dipole moment mu (Debye): 1.7624
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1007.8567
Zero-point vibrational energy (Hartree): 0.128496
Internal energy at 0 K (Hartree): -363.695228
Internal energy at 298.15 K (Hartree): -363.689001
Enthalpy at 298.15 K (Hartree): -363.688057
Free energy at 298.15 K (Hartree): -363.725593
Heat capacity at 298.15 K (cal/mol K): 25.691
Atomization energy at 0 K (kcal/mol): -1779.16371752
Atomization energy at 298.15 K (kcal/mol): -1789.4780829531
Atomization enthalpy at 298.15 K (kcal/mol): -1798.368002956
Atomization free energy at 298.15 K (kcal/mol): -1668.9674895391