Molecule SMILES: CC1=CC2C=CC1C2O
Rotational constants A, B, C (GHz): 2.27515, 1.85336, 1.45136
Dipole moment mu (Debye): 1.6681
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1002.3547
Zero-point vibrational energy (Hartree): 0.160775
Internal energy at 0 K (Hartree): -385.888503
Internal energy at 298.15 K (Hartree): -385.881003
Enthalpy at 298.15 K (Hartree): -385.880059
Free energy at 298.15 K (Hartree): -385.919915
Heat capacity at 298.15 K (cal/mol K): 31.128
Atomization energy at 0 K (kcal/mol): -1912.0312181621
Atomization energy at 298.15 K (kcal/mol): -1924.2124228701
Atomization enthalpy at 298.15 K (kcal/mol): -1934.881330888
Atomization free energy at 298.15 K (kcal/mol): -1782.4876326931