Molecule SMILES: c1c2c(c[nH]1)C=CC2
Rotational constants A, B, C (GHz): 5.07212, 2.07083, 1.48387
Dipole moment mu (Debye): 1.723
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.1874
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 806.8925
Zero-point vibrational energy (Hartree): 0.122616
Internal energy at 0 K (Hartree): -325.569873
Internal energy at 298.15 K (Hartree): -325.563952
Enthalpy at 298.15 K (Hartree): -325.563008
Free energy at 298.15 K (Hartree): -325.599488
Heat capacity at 298.15 K (cal/mol K): 24.344
Atomization energy at 0 K (kcal/mol): -1604.350377773
Atomization energy at 298.15 K (kcal/mol): -1613.967580707
Atomization enthalpy at 298.15 K (kcal/mol): -1622.265132214
Atomization free energy at 298.15 K (kcal/mol): -1502.8106364471