Molecule SMILES: C1C2CC=CCCOC12
Rotational constants A, B, C (GHz): 2.45164, 1.67481, 1.1129
Dipole moment mu (Debye): 0.9543
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1135.2957
Zero-point vibrational energy (Hartree): 0.184789
Internal energy at 0 K (Hartree): -387.074351
Internal energy at 298.15 K (Hartree): -387.066486
Enthalpy at 298.15 K (Hartree): -387.065542
Free energy at 298.15 K (Hartree): -387.106311
Heat capacity at 298.15 K (cal/mol K): 32.022
Atomization energy at 0 K (kcal/mol): -2028.30989088
Atomization energy at 298.15 K (kcal/mol): -2042.0391602911
Atomization enthalpy at 298.15 K (kcal/mol): -2053.894060319
Atomization free energy at 298.15 K (kcal/mol): -1885.7392185711