Molecule SMILES: c1c[nH]c2c1C=CC2
Rotational constants A, B, C (GHz): 5.04375, 2.09696, 1.49483
Dipole moment mu (Debye): 2.1382
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 803.7897
Zero-point vibrational energy (Hartree): 0.122426
Internal energy at 0 K (Hartree): -325.566552
Internal energy at 298.15 K (Hartree): -325.560589
Enthalpy at 298.15 K (Hartree): -325.559645
Free energy at 298.15 K (Hartree): -325.596248
Heat capacity at 298.15 K (cal/mol K): 24.362
Atomization energy at 0 K (kcal/mol): -1602.266420384
Atomization energy at 298.15 K (kcal/mol): -1611.8572679401
Atomization enthalpy at 298.15 K (kcal/mol): -1620.154819447
Atomization free energy at 298.15 K (kcal/mol): -1500.7775072871