Molecule SMILES: c1c2n(cn1)CC=CC2
Rotational constants A, B, C (GHz): 3.64465, 1.60333, 1.12886
Dipole moment mu (Debye): 4.0289
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1035.003
Zero-point vibrational energy (Hartree): 0.140359
Internal energy at 0 K (Hartree): -380.924529
Internal energy at 298.15 K (Hartree): -380.917657
Enthalpy at 298.15 K (Hartree): -380.916712
Free energy at 298.15 K (Hartree): -380.956164
Heat capacity at 298.15 K (cal/mol K): 26.792
Atomization energy at 0 K (kcal/mol): -1774.1053674711
Atomization energy at 298.15 K (kcal/mol): -1784.9029148341
Atomization enthalpy at 298.15 K (kcal/mol): -1794.385203333
Atomization free energy at 298.15 K (kcal/mol): -1657.7124881151