Molecule SMILES: Cc1cc2n(n1)C=CC2
Rotational constants A, B, C (GHz): 5.03141, 1.2717, 1.02803
Dipole moment mu (Debye): 2.2926
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1146.1205
Zero-point vibrational energy (Hartree): 0.138289
Internal energy at 0 K (Hartree): -380.909256
Internal energy at 298.15 K (Hartree): -380.901864
Enthalpy at 298.15 K (Hartree): -380.90092
Free energy at 298.15 K (Hartree): -380.941204
Heat capacity at 298.15 K (cal/mol K): 28.498
Atomization energy at 0 K (kcal/mol): -1764.521422514
Atomization energy at 298.15 K (kcal/mol): -1774.992665197
Atomization enthalpy at 298.15 K (kcal/mol): -1784.475581205
Atomization free energy at 298.15 K (kcal/mol): -1648.3249534751