Molecule SMILES: C1OC2CC3C=CC2C13
Rotational constants A, B, C (GHz): 3.34932, 1.76951, 1.74777
Dipole moment mu (Debye): 1.4049
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 878.7351
Zero-point vibrational energy (Hartree): 0.16413
Internal energy at 0 K (Hartree): -385.897952
Internal energy at 298.15 K (Hartree): -385.891945
Enthalpy at 298.15 K (Hartree): -385.891001
Free energy at 298.15 K (Hartree): -385.927869
Heat capacity at 298.15 K (cal/mol K): 26.569
Atomization energy at 0 K (kcal/mol): -1917.960550703
Atomization energy at 298.15 K (kcal/mol): -1931.078626348
Atomization enthalpy at 298.15 K (kcal/mol): -1941.747534366
Atomization free energy at 298.15 K (kcal/mol): -1787.4788392791