Molecule SMILES: Cc1ccc2n1CC=C2
Rotational constants A, B, C (GHz): 3.10806, 1.70486, 1.11625
Dipole moment mu (Debye): 1.7854
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.178
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1073.0556
Zero-point vibrational energy (Hartree): 0.149999
Internal energy at 0 K (Hartree): -364.869097
Internal energy at 298.15 K (Hartree): -364.861576
Enthalpy at 298.15 K (Hartree): -364.860632
Free energy at 298.15 K (Hartree): -364.900913
Heat capacity at 298.15 K (cal/mol K): 29.492
Atomization energy at 0 K (kcal/mol): -1887.9254599271
Atomization energy at 298.15 K (kcal/mol): -1899.2049342021
Atomization enthalpy at 298.15 K (kcal/mol): -1909.280846215
Atomization free energy at 298.15 K (kcal/mol): -1765.2687857331