Molecule SMILES: c1cc2n(c1)CC=CC2
Rotational constants A, B, C (GHz): 3.56446, 1.60384, 1.12127
Dipole moment mu (Debye): 1.9179
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1059.7357
Zero-point vibrational energy (Hartree): 0.151367
Internal energy at 0 K (Hartree): -364.865386
Internal energy at 298.15 K (Hartree): -364.858281
Enthalpy at 298.15 K (Hartree): -364.857336
Free energy at 298.15 K (Hartree): -364.897124
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1885.5967740281
Atomization energy at 298.15 K (kcal/mol): -1897.1372920471
Atomization enthalpy at 298.15 K (kcal/mol): -1907.212576551
Atomization free energy at 298.15 K (kcal/mol): -1762.8911541321