Molecule SMILES: Cc1ccc2n1C=CC2
Rotational constants A, B, C (GHz): 3.12376, 1.6864, 1.11021
Dipole moment mu (Debye): 1.4753
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1081.4864
Zero-point vibrational energy (Hartree): 0.149759
Internal energy at 0 K (Hartree): -364.865436
Internal energy at 298.15 K (Hartree): -364.857891
Enthalpy at 298.15 K (Hartree): -364.856946
Free energy at 298.15 K (Hartree): -364.897252
Heat capacity at 298.15 K (cal/mol K): 29.696
Atomization energy at 0 K (kcal/mol): -1885.628149478
Atomization energy at 298.15 K (kcal/mol): -1896.8925635371
Atomization enthalpy at 298.15 K (kcal/mol): -1906.967848041
Atomization free energy at 298.15 K (kcal/mol): -1762.9714752841