Molecule SMILES: Cn1cc2c(n1)CC=C2
Rotational constants A, B, C (GHz): 5.00139, 1.26604, 1.02333
Dipole moment mu (Debye): 1.7023
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1146.2061
Zero-point vibrational energy (Hartree): 0.13868
Internal energy at 0 K (Hartree): -380.899742
Internal energy at 298.15 K (Hartree): -380.892309
Enthalpy at 298.15 K (Hartree): -380.891365
Free energy at 298.15 K (Hartree): -380.931959
Heat capacity at 298.15 K (cal/mol K): 28.38
Atomization energy at 0 K (kcal/mol): -1758.551301888
Atomization energy at 298.15 K (kcal/mol): -1768.9968167021
Atomization enthalpy at 298.15 K (kcal/mol): -1778.47973271
Atomization free energy at 298.15 K (kcal/mol): -1642.52363277