Molecule SMILES: Cn1cc2c(c1)C=CC2
Rotational constants A, B, C (GHz): 4.93069, 1.22377, 0.99282
Dipole moment mu (Debye): 1.881
Isotropic polarizability alpha (Bohr^3): 88.83
HOMO energy (Hartree): -0.1847
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1188.7875
Zero-point vibrational energy (Hartree): 0.150175
Internal energy at 0 K (Hartree): -364.855505
Internal energy at 298.15 K (Hartree): -364.847903
Enthalpy at 298.15 K (Hartree): -364.846958
Free energy at 298.15 K (Hartree): -364.887553
Heat capacity at 298.15 K (cal/mol K): 29.653
Atomization energy at 0 K (kcal/mol): -1879.396357599
Atomization energy at 298.15 K (kcal/mol): -1890.625003645
Atomization enthalpy at 298.15 K (kcal/mol): -1900.700288149
Atomization free energy at 298.15 K (kcal/mol): -1756.885265493