Molecule SMILES: Cn1cc2c(n1)C=CC2
Rotational constants A, B, C (GHz): 4.99782, 1.2659, 1.02303
Dipole moment mu (Debye): 2.2469
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1146.9143
Zero-point vibrational energy (Hartree): 0.138797
Internal energy at 0 K (Hartree): -380.89998
Internal energy at 298.15 K (Hartree): -380.892562
Enthalpy at 298.15 K (Hartree): -380.891617
Free energy at 298.15 K (Hartree): -380.93223
Heat capacity at 298.15 K (cal/mol K): 28.285
Atomization energy at 0 K (kcal/mol): -1758.7006490301
Atomization energy at 298.15 K (kcal/mol): -1769.1555764791
Atomization enthalpy at 298.15 K (kcal/mol): -1778.637864978
Atomization free energy at 298.15 K (kcal/mol): -1642.693687709